Molecule SMILES: O=C1CN2C3CCC1C23
Rotational constants A, B, C (GHz): 2.82202, 1.85287, 1.48116
Dipole moment mu (Debye): 2.5904
Isotropic polarizability alpha (Bohr^3): 73.52
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 927.9167
Zero-point vibrational energy (Hartree): 0.150679
Internal energy at 0 K (Hartree): -401.959861
Internal energy at 298.15 K (Hartree): -401.95315
Enthalpy at 298.15 K (Hartree): -401.952206
Free energy at 298.15 K (Hartree): -401.991043
Heat capacity at 298.15 K (cal/mol K): 27.429
Atomization energy at 0 K (kcal/mol): -1808.20483404
Atomization energy at 298.15 K (kcal/mol): -1819.9919630961
Atomization enthalpy at 298.15 K (kcal/mol): -1830.067875109
Atomization free energy at 298.15 K (kcal/mol): -1684.894295468