Molecule SMILES: CC1C2CC2N1C(C)=O
Rotational constants A, B, C (GHz): 2.55912, 1.46281, 1.0369
Dipole moment mu (Debye): 3.9464
Isotropic polarizability alpha (Bohr^3): 81.32
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): 0.0359
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1197.0082
Zero-point vibrational energy (Hartree): 0.169658
Internal energy at 0 K (Hartree): -403.147724
Internal energy at 298.15 K (Hartree): -403.138437
Enthalpy at 298.15 K (Hartree): -403.137493
Free energy at 298.15 K (Hartree): -403.182331
Heat capacity at 298.15 K (cal/mol K): 34.192
Atomization energy at 0 K (kcal/mol): -1925.747937393
Atomization energy at 298.15 K (kcal/mol): -1937.6957087531
Atomization enthalpy at 298.15 K (kcal/mol): -1948.957612776
Atomization free energy at 298.15 K (kcal/mol): -1791.215655374