Molecule SMILES: O=C1CC2N3CC2(C3)C1
Rotational constants A, B, C (GHz): 4.01709, 1.35862, 1.22523
Dipole moment mu (Debye): 1.7549
Isotropic polarizability alpha (Bohr^3): 75.97
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.2027
Electronic spatial extent r2 (Bohr^2): 1034.1272
Zero-point vibrational energy (Hartree): 0.149477
Internal energy at 0 K (Hartree): -401.87492
Internal energy at 298.15 K (Hartree): -401.868125
Enthalpy at 298.15 K (Hartree): -401.867181
Free energy at 298.15 K (Hartree): -401.906121
Heat capacity at 298.15 K (cal/mol K): 28.227
Atomization energy at 0 K (kcal/mol): -1754.903592071
Atomization energy at 298.15 K (kcal/mol): -1766.6380103711
Atomization enthalpy at 298.15 K (kcal/mol): -1776.713922384
Atomization free energy at 298.15 K (kcal/mol): -1631.60497617