Molecule SMILES: O=C1CN2CC12
Rotational constants A, B, C (GHz): 8.52805, 3.52052, 2.89772
Dipole moment mu (Debye): 2.1794
Isotropic polarizability alpha (Bohr^3): 47.14
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 458.1637
Zero-point vibrational energy (Hartree): 0.085331
Internal energy at 0 K (Hartree): -285.25588
Internal energy at 298.15 K (Hartree): -285.251056
Enthalpy at 298.15 K (Hartree): -285.250112
Free energy at 298.15 K (Hartree): -285.28391
Heat capacity at 298.15 K (cal/mol K): 17.9
Atomization energy at 0 K (kcal/mol): -1078.679813383
Atomization energy at 298.15 K (kcal/mol): -1085.429300187
Atomization enthalpy at 298.15 K (kcal/mol): -1091.356122692
Atomization free energy at 298.15 K (kcal/mol): -1007.514645202