Molecule SMILES: O=CC12CC3CCC1N23
Rotational constants A, B, C (GHz): 3.98573, 1.30039, 1.18097
Dipole moment mu (Debye): 3.3824
Isotropic polarizability alpha (Bohr^3): 76.55
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1073.9195
Zero-point vibrational energy (Hartree): 0.149403
Internal energy at 0 K (Hartree): -401.934728
Internal energy at 298.15 K (Hartree): -401.927432
Enthalpy at 298.15 K (Hartree): -401.926488
Free energy at 298.15 K (Hartree): -401.966543
Heat capacity at 298.15 K (cal/mol K): 28.512
Atomization energy at 0 K (kcal/mol): -1792.4336503431
Atomization energy at 298.15 K (kcal/mol): -1803.8536866341
Atomization enthalpy at 298.15 K (kcal/mol): -1813.929598647
Atomization free energy at 298.15 K (kcal/mol): -1669.5203249681