Molecule SMILES: O=CNC(C=O)C1CC1
Rotational constants A, B, C (GHz): 1.70906, 1.61977, 0.90258
Dipole moment mu (Debye): 2.0269
Isotropic polarizability alpha (Bohr^3): 73.87
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): -0.0402
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1275.8804
Zero-point vibrational energy (Hartree): 0.146486
Internal energy at 0 K (Hartree): -439.105773
Internal energy at 298.15 K (Hartree): -439.096605
Enthalpy at 298.15 K (Hartree): -439.09566
Free energy at 298.15 K (Hartree): -439.140526
Heat capacity at 298.15 K (cal/mol K): 32.712
Atomization energy at 0 K (kcal/mol): -1763.090074485
Atomization energy at 298.15 K (kcal/mol): -1773.3347864191
Atomization enthalpy at 298.15 K (kcal/mol): -1783.410070923
Atomization free energy at 298.15 K (kcal/mol): -1641.7643468801