Molecule SMILES: CC1C(C=O)C2NC12C
Rotational constants A, B, C (GHz): 3.08648, 1.19871, 1.01991
Dipole moment mu (Debye): 4.2499
Isotropic polarizability alpha (Bohr^3): 79.99
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.2043
Electronic spatial extent r2 (Bohr^2): 1233.3371
Zero-point vibrational energy (Hartree): 0.169362
Internal energy at 0 K (Hartree): -403.120491
Internal energy at 298.15 K (Hartree): -403.11116
Enthalpy at 298.15 K (Hartree): -403.110216
Free energy at 298.15 K (Hartree): -403.154813
Heat capacity at 298.15 K (cal/mol K): 34.575
Atomization energy at 0 K (kcal/mol): -1908.6589847961
Atomization energy at 298.15 K (kcal/mol): -1920.57914576
Atomization enthalpy at 298.15 K (kcal/mol): -1931.841049783
Atomization free energy at 298.15 K (kcal/mol): -1773.947862712