Molecule SMILES: CC1(CN1)C1OC1C=O
Rotational constants A, B, C (GHz): 2.60248, 1.3187, 1.21773
Dipole moment mu (Debye): 1.7505
Isotropic polarizability alpha (Bohr^3): 72.66
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): -0.046
HOMO-LUMO gap (Hartree): 0.2062
Electronic spatial extent r2 (Bohr^2): 1114.6708
Zero-point vibrational energy (Hartree): 0.145405
Internal energy at 0 K (Hartree): -439.038704
Internal energy at 298.15 K (Hartree): -439.029729
Enthalpy at 298.15 K (Hartree): -439.028785
Free energy at 298.15 K (Hartree): -439.072865
Heat capacity at 298.15 K (cal/mol K): 32.745
Atomization energy at 0 K (kcal/mol): -1721.003673364
Atomization energy at 298.15 K (kcal/mol): -1731.369494535
Atomization enthalpy at 298.15 K (kcal/mol): -1741.445406548
Atomization free energy at 298.15 K (kcal/mol): -1599.306460431