Molecule SMILES: O=C1C2CN3C2CC13
Rotational constants A, B, C (GHz): 3.59131, 2.64252, 2.06436
Dipole moment mu (Debye): 2.1479
Isotropic polarizability alpha (Bohr^3): 63.86
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.207
Electronic spatial extent r2 (Bohr^2): 692.2397
Zero-point vibrational energy (Hartree): 0.121524
Internal energy at 0 K (Hartree): -362.618679
Internal energy at 298.15 K (Hartree): -362.613141
Enthalpy at 298.15 K (Hartree): -362.612197
Free energy at 298.15 K (Hartree): -362.648111
Heat capacity at 298.15 K (cal/mol K): 22.74
Atomization energy at 0 K (kcal/mol): -1498.300729264
Atomization energy at 298.15 K (kcal/mol): -1508.157640636
Atomization enthalpy at 298.15 K (kcal/mol): -1516.455192143
Atomization free energy at 298.15 K (kcal/mol): -1396.390130119