Molecule SMILES: CC1CC2NC2(C1)C=O
Rotational constants A, B, C (GHz): 3.87399, 1.08314, 0.9617
Dipole moment mu (Debye): 2.6011
Isotropic polarizability alpha (Bohr^3): 80.68
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1277.2996
Zero-point vibrational energy (Hartree): 0.171656
Internal energy at 0 K (Hartree): -403.156637
Internal energy at 298.15 K (Hartree): -403.148147
Enthalpy at 298.15 K (Hartree): -403.147203
Free energy at 298.15 K (Hartree): -403.189813
Heat capacity at 298.15 K (cal/mol K): 32.531
Atomization energy at 0 K (kcal/mol): -1931.34092511
Atomization energy at 298.15 K (kcal/mol): -1943.7888211431
Atomization enthalpy at 298.15 K (kcal/mol): -1955.050725166
Atomization free energy at 298.15 K (kcal/mol): -1795.9106777121