Molecule SMILES: CC1CC2NC2CC1=O
Rotational constants A, B, C (GHz): 2.79418, 1.4275, 1.0237
Dipole moment mu (Debye): 3.2416
Isotropic polarizability alpha (Bohr^3): 78.28
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1182.8077
Zero-point vibrational energy (Hartree): 0.172047
Internal energy at 0 K (Hartree): -403.159744
Internal energy at 298.15 K (Hartree): -403.15135
Enthalpy at 298.15 K (Hartree): -403.150406
Free energy at 298.15 K (Hartree): -403.193389
Heat capacity at 298.15 K (cal/mol K): 32.398
Atomization energy at 0 K (kcal/mol): -1933.290595573
Atomization energy at 298.15 K (kcal/mol): -1945.79873247
Atomization enthalpy at 298.15 K (kcal/mol): -1957.060636493
Atomization free energy at 298.15 K (kcal/mol): -1798.1546498961