Molecule SMILES: O=C1COC2CC2N1
Rotational constants A, B, C (GHz): 4.21959, 1.93664, 1.46389
Dipole moment mu (Debye): 3.6145
Isotropic polarizability alpha (Bohr^3): 61.57
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 829.925
Zero-point vibrational energy (Hartree): 0.120813
Internal energy at 0 K (Hartree): -399.811024
Internal energy at 298.15 K (Hartree): -399.804478
Enthalpy at 298.15 K (Hartree): -399.803534
Free energy at 298.15 K (Hartree): -399.841744
Heat capacity at 298.15 K (cal/mol K): 25.372
Atomization energy at 0 K (kcal/mol): -1482.323095106
Atomization energy at 298.15 K (kcal/mol): -1491.546849897
Atomization enthalpy at 298.15 K (kcal/mol): -1499.844401404
Atomization free energy at 298.15 K (kcal/mol): -1380.964703881