Molecule SMILES: C1C2N=COC3CCC123
Rotational constants A, B, C (GHz): 2.62246, 2.00642, 1.37189
Dipole moment mu (Debye): 2.1579
Isotropic polarizability alpha (Bohr^3): 76.09
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2551
Electronic spatial extent r2 (Bohr^2): 957.0733
Zero-point vibrational energy (Hartree): 0.150308
Internal energy at 0 K (Hartree): -401.935731
Internal energy at 298.15 K (Hartree): -401.92877
Enthalpy at 298.15 K (Hartree): -401.927825
Free energy at 298.15 K (Hartree): -401.96701
Heat capacity at 298.15 K (cal/mol K): 28.129
Atomization energy at 0 K (kcal/mol): -1793.06304187
Atomization energy at 298.15 K (kcal/mol): -1804.693293676
Atomization enthalpy at 298.15 K (kcal/mol): -1814.76857818
Atomization free energy at 298.15 K (kcal/mol): -1669.813371671