Molecule SMILES: C1Cn2c1n[nH]c2=O
Rotational constants A, B, C (GHz): 4.17089, 2.19603, 1.46545
Dipole moment mu (Debye): 3.8031
Isotropic polarizability alpha (Bohr^3): 59.84
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2384
Electronic spatial extent r2 (Bohr^2): 789.9429
Zero-point vibrational energy (Hartree): 0.098061
Internal energy at 0 K (Hartree): -394.783504
Internal energy at 298.15 K (Hartree): -394.776995
Enthalpy at 298.15 K (Hartree): -394.776051
Free energy at 298.15 K (Hartree): -394.815012
Heat capacity at 298.15 K (cal/mol K): 23.35
Atomization energy at 0 K (kcal/mol): -1304.521557501
Atomization energy at 298.15 K (kcal/mol): -1311.990797128
Atomization enthalpy at 298.15 K (kcal/mol): -1319.102356625
Atomization free energy at 298.15 K (kcal/mol): -1216.6684149741