Molecule SMILES: CC(=O)CC1CC2NC12
Rotational constants A, B, C (GHz): 3.99951, 0.93638, 0.84755
Dipole moment mu (Debye): 2.475
Isotropic polarizability alpha (Bohr^3): 79.2
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): -0.0043
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1412.723
Zero-point vibrational energy (Hartree): 0.169795
Internal energy at 0 K (Hartree): -403.1245
Internal energy at 298.15 K (Hartree): -403.115367
Enthalpy at 298.15 K (Hartree): -403.114423
Free energy at 298.15 K (Hartree): -403.159732
Heat capacity at 298.15 K (cal/mol K): 33.467
Atomization energy at 0 K (kcal/mol): -1911.1746683771
Atomization energy at 298.15 K (kcal/mol): -1923.219076123
Atomization enthalpy at 298.15 K (kcal/mol): -1934.480980146
Atomization free energy at 298.15 K (kcal/mol): -1777.034579483