Molecule SMILES: O=C1NC2CC(N1)C=C2
Rotational constants A, B, C (GHz): 3.03941, 1.70224, 1.51004
Dipole moment mu (Debye): 3.963
Isotropic polarizability alpha (Bohr^3): 71.67
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.0025
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 919.784
Zero-point vibrational energy (Hartree): 0.140758
Internal energy at 0 K (Hartree): -418.058058
Internal energy at 298.15 K (Hartree): -418.051439
Enthalpy at 298.15 K (Hartree): -418.050495
Free energy at 298.15 K (Hartree): -418.088754
Heat capacity at 298.15 K (cal/mol K): 27.704
Atomization energy at 0 K (kcal/mol): -1721.2201639691
Atomization energy at 298.15 K (kcal/mol): -1732.1758436001
Atomization enthalpy at 298.15 K (kcal/mol): -1741.658759608
Atomization free energy at 298.15 K (kcal/mol): -1603.9820299901