Molecule SMILES: CCC(C=O)C1CN1
Rotational constants A, B, C (GHz): 3.00331, 1.48738, 1.12151
Dipole moment mu (Debye): 2.0418
Isotropic polarizability alpha (Bohr^3): 71.53
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 1110.173
Zero-point vibrational energy (Hartree): 0.164151
Internal energy at 0 K (Hartree): -365.041608
Internal energy at 298.15 K (Hartree): -365.032626
Enthalpy at 298.15 K (Hartree): -365.031682
Free energy at 298.15 K (Hartree): -365.075841
Heat capacity at 298.15 K (cal/mol K): 31.857
Atomization energy at 0 K (kcal/mol): -1763.0072432971
Atomization energy at 298.15 K (kcal/mol): -1774.257224649
Atomization enthalpy at 298.15 K (kcal/mol): -1784.926760176
Atomization free energy at 298.15 K (kcal/mol): -1637.3673913171