Molecule SMILES: O=CC1C2NC2C11CC1
Rotational constants A, B, C (GHz): 2.17022, 1.7073, 1.15127
Dipole moment mu (Debye): 3.983
Isotropic polarizability alpha (Bohr^3): 76.74
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.207
Electronic spatial extent r2 (Bohr^2): 1093.8752
Zero-point vibrational energy (Hartree): 0.147131
Internal energy at 0 K (Hartree): -401.887772
Internal energy at 298.15 K (Hartree): -401.879666
Enthalpy at 298.15 K (Hartree): -401.878721
Free energy at 298.15 K (Hartree): -401.921052
Heat capacity at 298.15 K (cal/mol K): 30.783
Atomization energy at 0 K (kcal/mol): -1762.968337739
Atomization energy at 298.15 K (kcal/mol): -1773.88009174
Atomization enthalpy at 298.15 K (kcal/mol): -1783.955376244
Atomization free energy at 298.15 K (kcal/mol): -1640.974313049