Molecule SMILES: O=C1CN2C3CCC3C12
Rotational constants A, B, C (GHz): 2.87219, 1.66518, 1.46787
Dipole moment mu (Debye): 2.1889
Isotropic polarizability alpha (Bohr^3): 74.36
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.1954
Electronic spatial extent r2 (Bohr^2): 958.8424
Zero-point vibrational energy (Hartree): 0.148648
Internal energy at 0 K (Hartree): -401.894594
Internal energy at 298.15 K (Hartree): -401.887432
Enthalpy at 298.15 K (Hartree): -401.886488
Free energy at 298.15 K (Hartree): -401.926851
Heat capacity at 298.15 K (cal/mol K): 28.39
Atomization energy at 0 K (kcal/mol): -1767.249204137
Atomization energy at 298.15 K (kcal/mol): -1778.753326634
Atomization enthalpy at 298.15 K (kcal/mol): -1788.829238647
Atomization free energy at 298.15 K (kcal/mol): -1644.61323774