Molecule SMILES: CC1(CCC1)N(C)C=O
Rotational constants A, B, C (GHz): 2.8189, 1.12118, 1.03828
Dipole moment mu (Debye): 4.0336
Isotropic polarizability alpha (Bohr^3): 83.16
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1289.8179
Zero-point vibrational energy (Hartree): 0.193423
Internal energy at 0 K (Hartree): -404.365972
Internal energy at 298.15 K (Hartree): -404.356167
Enthalpy at 298.15 K (Hartree): -404.355223
Free energy at 298.15 K (Hartree): -404.400595
Heat capacity at 298.15 K (cal/mol K): 36.481
Atomization energy at 0 K (kcal/mol): -2062.357901711
Atomization energy at 298.15 K (kcal/mol): -2075.757728897
Atomization enthalpy at 298.15 K (kcal/mol): -2088.20562493
Atomization free energy at 298.15 K (kcal/mol): -1914.464698064