Molecule SMILES: CC1CNC(C)=C1C=O
Rotational constants A, B, C (GHz): 2.06012, 1.61329, 0.95501
Dipole moment mu (Debye): 5.4388
Isotropic polarizability alpha (Bohr^3): 87.47
HOMO energy (Hartree): -0.2032
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.1777
Electronic spatial extent r2 (Bohr^2): 1253.1023
Zero-point vibrational energy (Hartree): 0.17081
Internal energy at 0 K (Hartree): -403.191129
Internal energy at 298.15 K (Hartree): -403.181671
Enthalpy at 298.15 K (Hartree): -403.180727
Free energy at 298.15 K (Hartree): -403.22539
Heat capacity at 298.15 K (cal/mol K): 34.726
Atomization energy at 0 K (kcal/mol): -1952.984965538
Atomization energy at 298.15 K (kcal/mol): -1964.8254328591
Atomization enthalpy at 298.15 K (kcal/mol): -1976.087336882
Atomization free energy at 298.15 K (kcal/mol): -1818.235565405