Molecule SMILES: O=C1CC2C3CN(C1)C23
Rotational constants A, B, C (GHz): 3.18427, 1.64268, 1.37144
Dipole moment mu (Debye): 2.7943
Isotropic polarizability alpha (Bohr^3): 74.43
HOMO energy (Hartree): -0.2096
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.1931
Electronic spatial extent r2 (Bohr^2): 965.8011
Zero-point vibrational energy (Hartree): 0.149762
Internal energy at 0 K (Hartree): -401.927059
Internal energy at 298.15 K (Hartree): -401.920101
Enthalpy at 298.15 K (Hartree): -401.919157
Free energy at 298.15 K (Hartree): -401.958641
Heat capacity at 298.15 K (cal/mol K): 28.095
Atomization energy at 0 K (kcal/mol): -1787.6212838221
Atomization energy at 298.15 K (kcal/mol): -1799.2534181551
Atomization enthalpy at 298.15 K (kcal/mol): -1809.329330168
Atomization free energy at 298.15 K (kcal/mol): -1664.56174885