Molecule SMILES: CC12NC1C1CC1C2O
Rotational constants A, B, C (GHz): 2.52489, 1.77817, 1.35763
Dipole moment mu (Debye): 2.5437
Isotropic polarizability alpha (Bohr^3): 77.12
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.2976
Electronic spatial extent r2 (Bohr^2): 1022.5482
Zero-point vibrational energy (Hartree): 0.172498
Internal energy at 0 K (Hartree): -403.119301
Internal energy at 298.15 K (Hartree): -403.111336
Enthalpy at 298.15 K (Hartree): -403.110392
Free energy at 298.15 K (Hartree): -403.151209
Heat capacity at 298.15 K (cal/mol K): 32.488
Atomization energy at 0 K (kcal/mol): -1907.912249086
Atomization energy at 298.15 K (kcal/mol): -1920.6895873441
Atomization enthalpy at 298.15 K (kcal/mol): -1931.951491367
Atomization free energy at 298.15 K (kcal/mol): -1771.686320276