Molecule SMILES: CC1(O)C2NC2C1CO
Rotational constants A, B, C (GHz): 2.144, 1.55142, 1.20733
Dipole moment mu (Debye): 1.4615
Isotropic polarizability alpha (Bohr^3): 74.57
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.3012
Electronic spatial extent r2 (Bohr^2): 1122.866
Zero-point vibrational energy (Hartree): 0.169519
Internal energy at 0 K (Hartree): -440.229501
Internal energy at 298.15 K (Hartree): -440.220158
Enthalpy at 298.15 K (Hartree): -440.219214
Free energy at 298.15 K (Hartree): -440.263067
Heat capacity at 298.15 K (cal/mol K): 35.866
Atomization energy at 0 K (kcal/mol): -1840.3878881231
Atomization energy at 298.15 K (kcal/mol): -1852.2998914701
Atomization enthalpy at 298.15 K (kcal/mol): -1863.561795493
Atomization free energy at 298.15 K (kcal/mol): -1704.946345563