Molecule SMILES: O=C1C2C3C2N2C3CC12
Rotational constants A, B, C (GHz): 3.03758, 2.12317, 1.63905
Dipole moment mu (Debye): 2.818
Isotropic polarizability alpha (Bohr^3): 70.61
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 832.4693
Zero-point vibrational energy (Hartree): 0.127336
Internal energy at 0 K (Hartree): -400.708507
Internal energy at 298.15 K (Hartree): -400.702632
Enthalpy at 298.15 K (Hartree): -400.701688
Free energy at 298.15 K (Hartree): -400.738578
Heat capacity at 298.15 K (cal/mol K): 24.755
Atomization energy at 0 K (kcal/mol): -1650.820556768
Atomization energy at 298.15 K (kcal/mol): -1661.35517786
Atomization enthalpy at 298.15 K (kcal/mol): -1670.245097863
Atomization free energy at 298.15 K (kcal/mol): -1540.183817469