Molecule SMILES: CCC12CN1C(=O)C2C
Rotational constants A, B, C (GHz): 2.32826, 1.3171, 1.20036
Dipole moment mu (Debye): 4.109
Isotropic polarizability alpha (Bohr^3): 78.89
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.2335
Electronic spatial extent r2 (Bohr^2): 1191.5929
Zero-point vibrational energy (Hartree): 0.1697
Internal energy at 0 K (Hartree): -403.14314
Internal energy at 298.15 K (Hartree): -403.133847
Enthalpy at 298.15 K (Hartree): -403.132903
Free energy at 298.15 K (Hartree): -403.17732
Heat capacity at 298.15 K (cal/mol K): 34.457
Atomization energy at 0 K (kcal/mol): -1922.8714361371
Atomization energy at 298.15 K (kcal/mol): -1934.8154424431
Atomization enthalpy at 298.15 K (kcal/mol): -1946.077346466
Atomization free energy at 298.15 K (kcal/mol): -1788.071207775