Molecule SMILES: O=C1CN2C3CC2C1C3
Rotational constants A, B, C (GHz): 3.65196, 1.60372, 1.47724
Dipole moment mu (Debye): 2.6275
Isotropic polarizability alpha (Bohr^3): 74.28
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): -0.0142
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 929.8762
Zero-point vibrational energy (Hartree): 0.151391
Internal energy at 0 K (Hartree): -401.947397
Internal energy at 298.15 K (Hartree): -401.94111
Enthalpy at 298.15 K (Hartree): -401.940166
Free energy at 298.15 K (Hartree): -401.977854
Heat capacity at 298.15 K (cal/mol K): 26.666
Atomization energy at 0 K (kcal/mol): -1800.383561864
Atomization energy at 298.15 K (kcal/mol): -1812.436754736
Atomization enthalpy at 298.15 K (kcal/mol): -1822.512666749
Atomization free energy at 298.15 K (kcal/mol): -1676.618079267