Molecule SMILES: CCC(=O)C1C2CN1C2
Rotational constants A, B, C (GHz): 3.99459, 1.03317, 0.95441
Dipole moment mu (Debye): 1.5757
Isotropic polarizability alpha (Bohr^3): 79.83
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1321.3198
Zero-point vibrational energy (Hartree): 0.170506
Internal energy at 0 K (Hartree): -403.084
Internal energy at 298.15 K (Hartree): -403.07522
Enthalpy at 298.15 K (Hartree): -403.074276
Free energy at 298.15 K (Hartree): -403.118688
Heat capacity at 298.15 K (cal/mol K): 32.333
Atomization energy at 0 K (kcal/mol): -1885.7605538771
Atomization energy at 298.15 K (kcal/mol): -1898.0264723
Atomization enthalpy at 298.15 K (kcal/mol): -1909.288376323
Atomization free energy at 298.15 K (kcal/mol): -1751.2791000871