Molecule SMILES: C1CC1N2CC=CC2=O
Rotational constants A, B, C (GHz): 3.09682, 1.4341, 1.03969
Dipole moment mu (Debye): 3.8594
Isotropic polarizability alpha (Bohr^3): 78.31
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2078
Electronic spatial extent r2 (Bohr^2): 1143.2219
Zero-point vibrational energy (Hartree): 0.148915
Internal energy at 0 K (Hartree): -401.977447
Internal energy at 298.15 K (Hartree): -401.969512
Enthalpy at 298.15 K (Hartree): -401.968568
Free energy at 298.15 K (Hartree): -402.010501
Heat capacity at 298.15 K (cal/mol K): 30.023
Atomization energy at 0 K (kcal/mol): -1819.240207314
Atomization energy at 298.15 K (kcal/mol): -1830.259265354
Atomization enthalpy at 298.15 K (kcal/mol): -1840.335177367
Atomization free energy at 298.15 K (kcal/mol): -1697.1043655901