Molecule SMILES: O=C1CNC2CC2CO1
Rotational constants A, B, C (GHz): 3.30426, 1.3986, 1.0859
Dipole moment mu (Debye): 4.6281
Isotropic polarizability alpha (Bohr^3): 72.32
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2569
Electronic spatial extent r2 (Bohr^2): 1102.6159
Zero-point vibrational energy (Hartree): 0.150093
Internal energy at 0 K (Hartree): -439.092301
Internal energy at 298.15 K (Hartree): -439.084724
Enthalpy at 298.15 K (Hartree): -439.08378
Free energy at 298.15 K (Hartree): -439.12453
Heat capacity at 298.15 K (cal/mol K): 29.689
Atomization energy at 0 K (kcal/mol): -1754.6362732371
Atomization energy at 298.15 K (kcal/mol): -1765.8793519901
Atomization enthalpy at 298.15 K (kcal/mol): -1775.955264003
Atomization free energy at 298.15 K (kcal/mol): -1631.726712916