Molecule SMILES: CCC1(CC(=N)O1)C=O
Rotational constants A, B, C (GHz): 2.7193, 1.22343, 1.0103
Dipole moment mu (Debye): 0.9305
Isotropic polarizability alpha (Bohr^3): 74.42
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): -0.0467
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1224.2883
Zero-point vibrational energy (Hartree): 0.145291
Internal energy at 0 K (Hartree): -439.100404
Internal energy at 298.15 K (Hartree): -439.091191
Enthalpy at 298.15 K (Hartree): -439.090247
Free energy at 298.15 K (Hartree): -439.134794
Heat capacity at 298.15 K (cal/mol K): 33.371
Atomization energy at 0 K (kcal/mol): -1759.7209786641
Atomization energy at 298.15 K (kcal/mol): -1769.937452693
Atomization enthalpy at 298.15 K (kcal/mol): -1780.013364706
Atomization free energy at 298.15 K (kcal/mol): -1638.1674652921