Molecule SMILES: CC1C2CC2(C)N1C=O
Rotational constants A, B, C (GHz): 2.31081, 1.58408, 1.08092
Dipole moment mu (Debye): 4.2236
Isotropic polarizability alpha (Bohr^3): 81.54
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2609
Electronic spatial extent r2 (Bohr^2): 1171.9549
Zero-point vibrational energy (Hartree): 0.169808
Internal energy at 0 K (Hartree): -403.148107
Internal energy at 298.15 K (Hartree): -403.138906
Enthalpy at 298.15 K (Hartree): -403.137962
Free energy at 298.15 K (Hartree): -403.182051
Heat capacity at 298.15 K (cal/mol K): 34.297
Atomization energy at 0 K (kcal/mol): -1925.98827334
Atomization energy at 298.15 K (kcal/mol): -1937.9900104741
Atomization enthalpy at 298.15 K (kcal/mol): -1949.251914497
Atomization free energy at 298.15 K (kcal/mol): -1791.0399528541