Molecule SMILES: C1CN1C1C2CCC1O2
Rotational constants A, B, C (GHz): 3.49589, 1.22703, 1.22018
Dipole moment mu (Debye): 1.9752
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0856
HOMO-LUMO gap (Hartree): 0.3246
Electronic spatial extent r2 (Bohr^2): 1130.9212
Zero-point vibrational energy (Hartree): 0.17305
Internal energy at 0 K (Hartree): -403.092944
Internal energy at 298.15 K (Hartree): -403.085493
Enthalpy at 298.15 K (Hartree): -403.084548
Free energy at 298.15 K (Hartree): -403.125162
Heat capacity at 298.15 K (cal/mol K): 29.725
Atomization energy at 0 K (kcal/mol): -1891.372994373
Atomization energy at 298.15 K (kcal/mol): -1904.472872257
Atomization enthalpy at 298.15 K (kcal/mol): -1915.734148771
Atomization free energy at 298.15 K (kcal/mol): -1755.341593353