Molecule SMILES: O=CNC12CN3C1CC23
Rotational constants A, B, C (GHz): 3.3685, 1.35808, 1.27324
Dipole moment mu (Debye): 3.7631
Isotropic polarizability alpha (Bohr^3): 73.34
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2592
Electronic spatial extent r2 (Bohr^2): 1036.6531
Zero-point vibrational energy (Hartree): 0.136641
Internal energy at 0 K (Hartree): -417.930762
Internal energy at 298.15 K (Hartree): -417.923225
Enthalpy at 298.15 K (Hartree): -417.922281
Free energy at 298.15 K (Hartree): -417.963819
Heat capacity at 298.15 K (cal/mol K): 28.624
Atomization energy at 0 K (kcal/mol): -1641.340778305
Atomization energy at 298.15 K (kcal/mol): -1651.720404674
Atomization enthalpy at 298.15 K (kcal/mol): -1661.203320682
Atomization free energy at 298.15 K (kcal/mol): -1525.584193075