Molecule SMILES: CN=C1NC(=O)C2CC12
Rotational constants A, B, C (GHz): 2.93518, 1.38793, 1.01294
Dipole moment mu (Debye): 1.3009
Isotropic polarizability alpha (Bohr^3): 77.38
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.2309
Electronic spatial extent r2 (Bohr^2): 1165.3414
Zero-point vibrational energy (Hartree): 0.13716
Internal energy at 0 K (Hartree): -418.050157
Internal energy at 298.15 K (Hartree): -418.042042
Enthalpy at 298.15 K (Hartree): -418.041098
Free energy at 298.15 K (Hartree): -418.083432
Heat capacity at 298.15 K (cal/mol K): 30.211
Atomization energy at 0 K (kcal/mol): -1716.26221536
Atomization energy at 298.15 K (kcal/mol): -1726.279141527
Atomization enthalpy at 298.15 K (kcal/mol): -1735.762057535
Atomization free energy at 298.15 K (kcal/mol): -1600.642427092