Molecule SMILES: O=C1C2C3N2C1C31CC1
Rotational constants A, B, C (GHz): 3.32949, 1.5716, 1.30243
Dipole moment mu (Debye): 3.1075
Isotropic polarizability alpha (Bohr^3): 73.09
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 978.9981
Zero-point vibrational energy (Hartree): 0.124852
Internal energy at 0 K (Hartree): -400.68428
Internal energy at 298.15 K (Hartree): -400.677438
Enthalpy at 298.15 K (Hartree): -400.676494
Free energy at 298.15 K (Hartree): -400.715475
Heat capacity at 298.15 K (cal/mol K): 27.361
Atomization energy at 0 K (kcal/mol): -1635.617896225
Atomization energy at 298.15 K (kcal/mol): -1645.5457161141
Atomization enthalpy at 298.15 K (kcal/mol): -1654.435636117
Atomization free energy at 298.15 K (kcal/mol): -1525.686477042