Molecule SMILES: CCC1(C)C2NC1C2=O
Rotational constants A, B, C (GHz): 3.2405, 1.24796, 1.08321
Dipole moment mu (Debye): 2.0394
Isotropic polarizability alpha (Bohr^3): 80.05
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1187.8431
Zero-point vibrational energy (Hartree): 0.169996
Internal energy at 0 K (Hartree): -403.098619
Internal energy at 298.15 K (Hartree): -403.089678
Enthalpy at 298.15 K (Hartree): -403.088734
Free energy at 298.15 K (Hartree): -403.132155
Heat capacity at 298.15 K (cal/mol K): 34.066
Atomization energy at 0 K (kcal/mol): -1894.934107948
Atomization energy at 298.15 K (kcal/mol): -1907.0989974221
Atomization enthalpy at 298.15 K (kcal/mol): -1918.360901445
Atomization free energy at 298.15 K (kcal/mol): -1759.7297637901