Molecule SMILES: O=C1C2CC1C1CN1C2
Rotational constants A, B, C (GHz): 2.57408, 1.82339, 1.65207
Dipole moment mu (Debye): 1.8561
Isotropic polarizability alpha (Bohr^3): 74.68
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 915.9302
Zero-point vibrational energy (Hartree): 0.150216
Internal energy at 0 K (Hartree): -401.926942
Internal energy at 298.15 K (Hartree): -401.920116
Enthalpy at 298.15 K (Hartree): -401.919172
Free energy at 298.15 K (Hartree): -401.957897
Heat capacity at 298.15 K (cal/mol K): 28.026
Atomization energy at 0 K (kcal/mol): -1787.5478652691
Atomization energy at 298.15 K (kcal/mol): -1799.26283079
Atomization enthalpy at 298.15 K (kcal/mol): -1809.338742803
Atomization free energy at 298.15 K (kcal/mol): -1664.0948821541