Molecule SMILES: CCC1C2NC3C2OC13
Rotational constants A, B, C (GHz): 3.1971, 1.4232, 1.20851
Dipole moment mu (Debye): 1.2297
Isotropic polarizability alpha (Bohr^3): 77.41
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.2955
Electronic spatial extent r2 (Bohr^2): 1101.86
Zero-point vibrational energy (Hartree): 0.173046
Internal energy at 0 K (Hartree): -403.086121
Internal energy at 298.15 K (Hartree): -403.078687
Enthalpy at 298.15 K (Hartree): -403.077743
Free energy at 298.15 K (Hartree): -403.118135
Heat capacity at 298.15 K (cal/mol K): 30.012
Atomization energy at 0 K (kcal/mol): -1887.091500466
Atomization energy at 298.15 K (kcal/mol): -1900.2020460031
Atomization enthalpy at 298.15 K (kcal/mol): -1911.463950026
Atomization free energy at 298.15 K (kcal/mol): -1750.93208761