Molecule SMILES: C1CC1C1CN=CO1
Rotational constants A, B, C (GHz): 5.40443, 1.39518, 1.19228
Dipole moment mu (Debye): 2.0063
Isotropic polarizability alpha (Bohr^3): 68.35
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 1007.2061
Zero-point vibrational energy (Hartree): 0.14398
Internal energy at 0 K (Hartree): -363.863483
Internal energy at 298.15 K (Hartree): -363.856309
Enthalpy at 298.15 K (Hartree): -363.855365
Free energy at 298.15 K (Hartree): -363.895749
Heat capacity at 298.15 K (cal/mol K): 26.47
Atomization energy at 0 K (kcal/mol): -1651.574822586
Atomization energy at 298.15 K (kcal/mol): -1662.1822347221
Atomization enthalpy at 298.15 K (kcal/mol): -1671.665778239
Atomization free energy at 298.15 K (kcal/mol): -1538.0716221751