Molecule SMILES: CN1C(CC=O)C1(C)C
Rotational constants A, B, C (GHz): 2.91764, 0.95606, 0.89915
Dipole moment mu (Debye): 2.5883
Isotropic polarizability alpha (Bohr^3): 83.99
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.1986
Electronic spatial extent r2 (Bohr^2): 1430.7514
Zero-point vibrational energy (Hartree): 0.190043
Internal energy at 0 K (Hartree): -404.33194
Internal energy at 298.15 K (Hartree): -404.321015
Enthalpy at 298.15 K (Hartree): -404.320071
Free energy at 298.15 K (Hartree): -404.368596
Heat capacity at 298.15 K (cal/mol K): 38.841
Atomization energy at 0 K (kcal/mol): -2041.002515423
Atomization energy at 298.15 K (kcal/mol): -2053.699532529
Atomization enthalpy at 298.15 K (kcal/mol): -2066.147428562
Atomization free energy at 298.15 K (kcal/mol): -1894.385037573