Molecule SMILES: CC1C2NC2C1(C)C=O
Rotational constants A, B, C (GHz): 2.22487, 1.45786, 1.37492
Dipole moment mu (Debye): 2.0377
Isotropic polarizability alpha (Bohr^3): 79.13
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 1097.2649
Zero-point vibrational energy (Hartree): 0.169425
Internal energy at 0 K (Hartree): -403.116385
Internal energy at 298.15 K (Hartree): -403.107281
Enthalpy at 298.15 K (Hartree): -403.106337
Free energy at 298.15 K (Hartree): -403.149958
Heat capacity at 298.15 K (cal/mol K): 34.436
Atomization energy at 0 K (kcal/mol): -1906.082432842
Atomization energy at 298.15 K (kcal/mol): -1918.1450383491
Atomization enthalpy at 298.15 K (kcal/mol): -1929.406942372
Atomization free energy at 298.15 K (kcal/mol): -1770.9013065171