Molecule SMILES: CC1C2NC(=O)CC12C
Rotational constants A, B, C (GHz): 2.4145, 1.48827, 1.22525
Dipole moment mu (Debye): 3.6903
Isotropic polarizability alpha (Bohr^3): 79.06
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2644
Electronic spatial extent r2 (Bohr^2): 1123.4952
Zero-point vibrational energy (Hartree): 0.171321
Internal energy at 0 K (Hartree): -403.192359
Internal energy at 298.15 K (Hartree): -403.183545
Enthalpy at 298.15 K (Hartree): -403.1826
Free energy at 298.15 K (Hartree): -403.225492
Heat capacity at 298.15 K (cal/mol K): 33.931
Atomization energy at 0 K (kcal/mol): -1953.756801608
Atomization energy at 298.15 K (kcal/mol): -1966.001384725
Atomization enthalpy at 298.15 K (kcal/mol): -1977.262661239
Atomization free energy at 298.15 K (kcal/mol): -1818.299571323