Molecule SMILES: O=CC1C2COCCN12
Rotational constants A, B, C (GHz): 2.73814, 1.31717, 1.27304
Dipole moment mu (Debye): 3.4568
Isotropic polarizability alpha (Bohr^3): 73.19
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 1083.6468
Zero-point vibrational energy (Hartree): 0.148882
Internal energy at 0 K (Hartree): -439.055717
Internal energy at 298.15 K (Hartree): -439.047958
Enthalpy at 298.15 K (Hartree): -439.047014
Free energy at 298.15 K (Hartree): -439.088203
Heat capacity at 298.15 K (cal/mol K): 29.554
Atomization energy at 0 K (kcal/mol): -1731.6794839811
Atomization energy at 298.15 K (kcal/mol): -1742.808356096
Atomization enthalpy at 298.15 K (kcal/mol): -1752.884268109
Atomization free energy at 298.15 K (kcal/mol): -1608.9311934731