Molecule SMILES: O=C1C2CN2C2CC1C2
Rotational constants A, B, C (GHz): 2.42819, 2.10699, 1.46444
Dipole moment mu (Debye): 2.6924
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 929.8286
Zero-point vibrational energy (Hartree): 0.150593
Internal energy at 0 K (Hartree): -401.927336
Internal energy at 298.15 K (Hartree): -401.920671
Enthalpy at 298.15 K (Hartree): -401.919727
Free energy at 298.15 K (Hartree): -401.958149
Heat capacity at 298.15 K (cal/mol K): 27.765
Atomization energy at 0 K (kcal/mol): -1787.795103815
Atomization energy at 298.15 K (kcal/mol): -1799.6110982851
Atomization enthalpy at 298.15 K (kcal/mol): -1809.687010298
Atomization free energy at 298.15 K (kcal/mol): -1664.253014422