Molecule SMILES: O=C1CC2C3CCN3C12
Rotational constants A, B, C (GHz): 2.85232, 1.70411, 1.48335
Dipole moment mu (Debye): 2.8107
Isotropic polarizability alpha (Bohr^3): 74.58
HOMO energy (Hartree): -0.2128
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.1793
Electronic spatial extent r2 (Bohr^2): 950.2184
Zero-point vibrational energy (Hartree): 0.148824
Internal energy at 0 K (Hartree): -401.894206
Internal energy at 298.15 K (Hartree): -401.887093
Enthalpy at 298.15 K (Hartree): -401.886148
Free energy at 298.15 K (Hartree): -401.92613
Heat capacity at 298.15 K (cal/mol K): 28.34
Atomization energy at 0 K (kcal/mol): -1767.0057306451
Atomization energy at 298.15 K (kcal/mol): -1778.5406010831
Atomization enthalpy at 298.15 K (kcal/mol): -1788.615885587
Atomization free energy at 298.15 K (kcal/mol): -1644.160803751