Molecule SMILES: OC1CC2N3CC3C12O
Rotational constants A, B, C (GHz): 2.19323, 1.85576, 1.56351
Dipole moment mu (Debye): 3.5096
Isotropic polarizability alpha (Bohr^3): 70.47
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): 0.0563
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 955.2036
Zero-point vibrational energy (Hartree): 0.147106
Internal energy at 0 K (Hartree): -438.996994
Internal energy at 298.15 K (Hartree): -438.989087
Enthalpy at 298.15 K (Hartree): -438.988142
Free energy at 298.15 K (Hartree): -439.028767
Heat capacity at 298.15 K (cal/mol K): 31.843
Atomization energy at 0 K (kcal/mol): -1694.830272974
Atomization energy at 298.15 K (kcal/mol): -1705.8662737571
Atomization enthalpy at 298.15 K (kcal/mol): -1715.941558261
Atomization free energy at 298.15 K (kcal/mol): -1571.6345685491