Molecule SMILES: Cn1cn[nH]c1=O
Rotational constants A, B, C (GHz): 4.18924, 3.43459, 1.91016
Dipole moment mu (Debye): 2.6812
Isotropic polarizability alpha (Bohr^3): 51.23
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2362
Electronic spatial extent r2 (Bohr^2): 622.9785
Zero-point vibrational energy (Hartree): 0.092206
Internal energy at 0 K (Hartree): -356.736238
Internal energy at 298.15 K (Hartree): -356.729946
Enthalpy at 298.15 K (Hartree): -356.729002
Free energy at 298.15 K (Hartree): -356.766515
Heat capacity at 298.15 K (cal/mol K): 21.971
Atomization energy at 0 K (kcal/mol): -1178.709768055
Atomization energy at 298.15 K (kcal/mol): -1185.425996882
Atomization enthalpy at 298.15 K (kcal/mol): -1191.945187883
Atomization free energy at 298.15 K (kcal/mol): -1099.211280354