Molecule SMILES: CC1NCC=C(C)C1=O
Rotational constants A, B, C (GHz): 2.23254, 1.64193, 1.1202
Dipole moment mu (Debye): 2.7652
Isotropic polarizability alpha (Bohr^3): 81.95
HOMO energy (Hartree): -0.2123
LUMO energy (Hartree): -0.0462
HOMO-LUMO gap (Hartree): 0.1661
Electronic spatial extent r2 (Bohr^2): 1157.8409
Zero-point vibrational energy (Hartree): 0.171587
Internal energy at 0 K (Hartree): -403.182104
Internal energy at 298.15 K (Hartree): -403.17304
Enthalpy at 298.15 K (Hartree): -403.172095
Free energy at 298.15 K (Hartree): -403.215752
Heat capacity at 298.15 K (cal/mol K): 34.105
Atomization energy at 0 K (kcal/mol): -1947.321696813
Atomization energy at 298.15 K (kcal/mol): -1959.4094026801
Atomization enthalpy at 298.15 K (kcal/mol): -1970.670679194
Atomization free energy at 298.15 K (kcal/mol): -1812.187633663