Molecule SMILES: N=COC12CCC1CC2
Rotational constants A, B, C (GHz): 3.35054, 1.13312, 0.9892
Dipole moment mu (Debye): 3.3984
Isotropic polarizability alpha (Bohr^3): 81.08
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.274
Electronic spatial extent r2 (Bohr^2): 1265.0516
Zero-point vibrational energy (Hartree): 0.170812
Internal energy at 0 K (Hartree): -403.121377
Internal energy at 298.15 K (Hartree): -403.112552
Enthalpy at 298.15 K (Hartree): -403.111607
Free energy at 298.15 K (Hartree): -403.156838
Heat capacity at 298.15 K (cal/mol K): 32.34
Atomization energy at 0 K (kcal/mol): -1909.21495777
Atomization energy at 298.15 K (kcal/mol): -1921.452638288
Atomization enthalpy at 298.15 K (kcal/mol): -1932.713914802
Atomization free energy at 298.15 K (kcal/mol): -1775.218568437