Molecule SMILES: Cc1cnnn1CC=O
Rotational constants A, B, C (GHz): 3.12607, 1.1953, 0.93782
Dipole moment mu (Debye): 3.091
Isotropic polarizability alpha (Bohr^3): 71.64
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): -0.0514
HOMO-LUMO gap (Hartree): 0.2062
Electronic spatial extent r2 (Bohr^2): 1211.1795
Zero-point vibrational energy (Hartree): 0.123527
Internal energy at 0 K (Hartree): -434.075484
Internal energy at 298.15 K (Hartree): -434.066837
Enthalpy at 298.15 K (Hartree): -434.065893
Free energy at 298.15 K (Hartree): -434.110223
Heat capacity at 298.15 K (cal/mol K): 29.829
Atomization energy at 0 K (kcal/mol): -1583.550964459
Atomization energy at 298.15 K (kcal/mol): -1592.344875585
Atomization enthalpy at 298.15 K (kcal/mol): -1601.234795588
Atomization free energy at 298.15 K (kcal/mol): -1475.227223334