Molecule SMILES: CC1(OC2CC12)C(N)=O
Rotational constants A, B, C (GHz): 2.87496, 1.41646, 1.28491
Dipole moment mu (Debye): 2.4933
Isotropic polarizability alpha (Bohr^3): 71.28
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 1058.9994
Zero-point vibrational energy (Hartree): 0.146602
Internal energy at 0 K (Hartree): -439.082507
Internal energy at 298.15 K (Hartree): -439.073856
Enthalpy at 298.15 K (Hartree): -439.072912
Free energy at 298.15 K (Hartree): -439.115602
Heat capacity at 298.15 K (cal/mol K): 33.265
Atomization energy at 0 K (kcal/mol): -1748.4904500911
Atomization energy at 298.15 K (kcal/mol): -1759.059584178
Atomization enthalpy at 298.15 K (kcal/mol): -1769.135496191
Atomization free energy at 298.15 K (kcal/mol): -1626.1243125641