Molecule SMILES: CC12OC1CCC1NC21
Rotational constants A, B, C (GHz): 2.55693, 1.70655, 1.35856
Dipole moment mu (Debye): 2.9126
Isotropic polarizability alpha (Bohr^3): 77.71
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.3126
Electronic spatial extent r2 (Bohr^2): 1036.8881
Zero-point vibrational energy (Hartree): 0.17268
Internal energy at 0 K (Hartree): -403.123046
Internal energy at 298.15 K (Hartree): -403.11528
Enthalpy at 298.15 K (Hartree): -403.114336
Free energy at 298.15 K (Hartree): -403.1548
Heat capacity at 298.15 K (cal/mol K): 31.517
Atomization energy at 0 K (kcal/mol): -1910.2622702911
Atomization energy at 298.15 K (kcal/mol): -1923.16448284
Atomization enthalpy at 298.15 K (kcal/mol): -1934.426386863
Atomization free energy at 298.15 K (kcal/mol): -1773.9397050951