Molecule SMILES: NC1=C(C=O)C2CC1C2
Rotational constants A, B, C (GHz): 2.47202, 1.55421, 1.11653
Dipole moment mu (Debye): 5.9152
Isotropic polarizability alpha (Bohr^3): 83.6
HOMO energy (Hartree): -0.2002
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.1763
Electronic spatial extent r2 (Bohr^2): 1111.7086
Zero-point vibrational energy (Hartree): 0.14915
Internal energy at 0 K (Hartree): -401.942822
Internal energy at 298.15 K (Hartree): -401.934919
Enthalpy at 298.15 K (Hartree): -401.933975
Free energy at 298.15 K (Hartree): -401.975105
Heat capacity at 298.15 K (cal/mol K): 30.883
Atomization energy at 0 K (kcal/mol): -1797.512708189
Atomization energy at 298.15 K (kcal/mol): -1808.551846517
Atomization enthalpy at 298.15 K (kcal/mol): -1818.62775853
Atomization free energy at 298.15 K (kcal/mol): -1674.893057026