Molecule SMILES: CC1CC2(OC12)C(N)=O
Rotational constants A, B, C (GHz): 3.99107, 1.11805, 0.95688
Dipole moment mu (Debye): 2.3883
Isotropic polarizability alpha (Bohr^3): 73.03
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 1244.8379
Zero-point vibrational energy (Hartree): 0.146668
Internal energy at 0 K (Hartree): -439.090313
Internal energy at 298.15 K (Hartree): -439.081461
Enthalpy at 298.15 K (Hartree): -439.080517
Free energy at 298.15 K (Hartree): -439.123842
Heat capacity at 298.15 K (cal/mol K): 33.265
Atomization energy at 0 K (kcal/mol): -1753.3887853451
Atomization energy at 298.15 K (kcal/mol): -1763.831790123
Atomization enthalpy at 298.15 K (kcal/mol): -1773.907702136
Atomization free energy at 298.15 K (kcal/mol): -1631.2949867241