Molecule SMILES: CN(C=O)c1n[nH]nn1
Rotational constants A, B, C (GHz): 4.44897, 1.12793, 0.90491
Dipole moment mu (Debye): 2.8719
Isotropic polarizability alpha (Bohr^3): 66.09
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0426
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 1183.255
Zero-point vibrational energy (Hartree): 0.10253
Internal energy at 0 K (Hartree): -466.191153
Internal energy at 298.15 K (Hartree): -466.18322
Enthalpy at 298.15 K (Hartree): -466.182276
Free energy at 298.15 K (Hartree): -466.224613
Heat capacity at 298.15 K (cal/mol K): 27.396
Atomization energy at 0 K (kcal/mol): -1358.925960292
Atomization energy at 298.15 K (kcal/mol): -1366.389552338
Atomization enthalpy at 298.15 K (kcal/mol): -1374.093480331
Atomization free energy at 298.15 K (kcal/mol): -1262.55438309