Molecule SMILES: N=C1NC2CC(C2)C1=O
Rotational constants A, B, C (GHz): 2.67952, 1.82127, 1.30505
Dipole moment mu (Debye): 5.8528
Isotropic polarizability alpha (Bohr^3): 74.84
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.0476
HOMO-LUMO gap (Hartree): 0.1869
Electronic spatial extent r2 (Bohr^2): 978.8326
Zero-point vibrational energy (Hartree): 0.13845
Internal energy at 0 K (Hartree): -418.016662
Internal energy at 298.15 K (Hartree): -418.00938
Enthalpy at 298.15 K (Hartree): -418.008436
Free energy at 298.15 K (Hartree): -418.048358
Heat capacity at 298.15 K (cal/mol K): 28.973
Atomization energy at 0 K (kcal/mol): -1695.243801405
Atomization energy at 298.15 K (kcal/mol): -1705.7834425691
Atomization enthalpy at 298.15 K (kcal/mol): -1715.266358577
Atomization free energy at 298.15 K (kcal/mol): -1578.633176426