Molecule SMILES: CC1(OC=N)C2CCC12
Rotational constants A, B, C (GHz): 3.96849, 1.00598, 0.95665
Dipole moment mu (Debye): 3.5461
Isotropic polarizability alpha (Bohr^3): 81.66
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 1314.4794
Zero-point vibrational energy (Hartree): 0.170246
Internal energy at 0 K (Hartree): -403.113954
Internal energy at 298.15 K (Hartree): -403.105113
Enthalpy at 298.15 K (Hartree): -403.104168
Free energy at 298.15 K (Hartree): -403.14749
Heat capacity at 298.15 K (cal/mol K): 33.599
Atomization energy at 0 K (kcal/mol): -1904.556958463
Atomization energy at 298.15 K (kcal/mol): -1916.784598837
Atomization enthalpy at 298.15 K (kcal/mol): -1928.045875351
Atomization free energy at 298.15 K (kcal/mol): -1769.352614305