Molecule SMILES: O=CN1C2CC1C1CC21
Rotational constants A, B, C (GHz): 2.86391, 1.68787, 1.39849
Dipole moment mu (Debye): 4.1663
Isotropic polarizability alpha (Bohr^3): 76.47
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 971.6961
Zero-point vibrational energy (Hartree): 0.149898
Internal energy at 0 K (Hartree): -401.919382
Internal energy at 298.15 K (Hartree): -401.912467
Enthalpy at 298.15 K (Hartree): -401.911523
Free energy at 298.15 K (Hartree): -401.950766
Heat capacity at 298.15 K (cal/mol K): 28.007
Atomization energy at 0 K (kcal/mol): -1782.803897229
Atomization energy at 298.15 K (kcal/mol): -1794.463014449
Atomization enthalpy at 298.15 K (kcal/mol): -1804.538926462
Atomization free energy at 298.15 K (kcal/mol): -1659.620115475