Molecule SMILES: CC1(NC1C1CN1)C=O
Rotational constants A, B, C (GHz): 3.4913, 1.08108, 0.93205
Dipole moment mu (Debye): 1.0317
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0405
HOMO-LUMO gap (Hartree): 0.2037
Electronic spatial extent r2 (Bohr^2): 1281.2975
Zero-point vibrational energy (Hartree): 0.159124
Internal energy at 0 K (Hartree): -419.168966
Internal energy at 298.15 K (Hartree): -419.159968
Enthalpy at 298.15 K (Hartree): -419.159024
Free energy at 298.15 K (Hartree): -419.202728
Heat capacity at 298.15 K (cal/mol K): 33.098
Atomization energy at 0 K (kcal/mol): -1790.4733122271
Atomization energy at 298.15 K (kcal/mol): -1801.713253435
Atomization enthalpy at 298.15 K (kcal/mol): -1812.382161453
Atomization free energy at 298.15 K (kcal/mol): -1661.78815907