Molecule SMILES: CC1CC2NC2CO1
Rotational constants A, B, C (GHz): 3.83723, 1.80984, 1.41127
Dipole moment mu (Debye): 2.4976
Isotropic polarizability alpha (Bohr^3): 71.31
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.3111
Electronic spatial extent r2 (Bohr^2): 931.0155
Zero-point vibrational energy (Hartree): 0.167596
Internal energy at 0 K (Hartree): -365.046919
Internal energy at 298.15 K (Hartree): -365.039632
Enthalpy at 298.15 K (Hartree): -365.038688
Free energy at 298.15 K (Hartree): -365.078198
Heat capacity at 298.15 K (cal/mol K): 28.684
Atomization energy at 0 K (kcal/mol): -1766.339943596
Atomization energy at 298.15 K (kcal/mol): -1778.653552703
Atomization enthalpy at 298.15 K (kcal/mol): -1789.32308823
Atomization free energy at 298.15 K (kcal/mol): -1638.84643003