Molecule SMILES: CC1CC(=O)CC2NC12
Rotational constants A, B, C (GHz): 2.38801, 1.57898, 1.06281
Dipole moment mu (Debye): 3.6428
Isotropic polarizability alpha (Bohr^3): 78.72
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1161.9828
Zero-point vibrational energy (Hartree): 0.172341
Internal energy at 0 K (Hartree): -403.164628
Internal energy at 298.15 K (Hartree): -403.156327
Enthalpy at 298.15 K (Hartree): -403.155383
Free energy at 298.15 K (Hartree): -403.197755
Heat capacity at 298.15 K (cal/mol K): 32.25
Atomization energy at 0 K (kcal/mol): -1936.3553495291
Atomization energy at 298.15 K (kcal/mol): -1948.921844763
Atomization enthalpy at 298.15 K (kcal/mol): -1960.183748786
Atomization free energy at 298.15 K (kcal/mol): -1800.89435419