Molecule SMILES: OCC12C3CC=C1CN23
Rotational constants A, B, C (GHz): 3.28347, 1.47609, 1.32391
Dipole moment mu (Debye): 1.9419
Isotropic polarizability alpha (Bohr^3): 78.63
HOMO energy (Hartree): -0.2127
LUMO energy (Hartree): -0.0385
HOMO-LUMO gap (Hartree): 0.1742
Electronic spatial extent r2 (Bohr^2): 1018.6089
Zero-point vibrational energy (Hartree): 0.148016
Internal energy at 0 K (Hartree): -401.819157
Internal energy at 298.15 K (Hartree): -401.811515
Enthalpy at 298.15 K (Hartree): -401.810571
Free energy at 298.15 K (Hartree): -401.851312
Heat capacity at 298.15 K (cal/mol K): 30.123
Atomization energy at 0 K (kcal/mol): -1719.9118077041
Atomization energy at 298.15 K (kcal/mol): -1731.114725881
Atomization enthalpy at 298.15 K (kcal/mol): -1741.190637894
Atomization free energy at 298.15 K (kcal/mol): -1597.2118353891