Molecule SMILES: CC12NC1CC1OCC21
Rotational constants A, B, C (GHz): 2.78817, 1.67393, 1.35707
Dipole moment mu (Debye): 3.2123
Isotropic polarizability alpha (Bohr^3): 77.71
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 1024.4132
Zero-point vibrational energy (Hartree): 0.172964
Internal energy at 0 K (Hartree): -403.120031
Internal energy at 298.15 K (Hartree): -403.112431
Enthalpy at 298.15 K (Hartree): -403.111487
Free energy at 298.15 K (Hartree): -403.151777
Heat capacity at 298.15 K (cal/mol K): 30.624
Atomization energy at 0 K (kcal/mol): -1908.370330656
Atomization energy at 298.15 K (kcal/mol): -1921.3767096991
Atomization enthalpy at 298.15 K (kcal/mol): -1932.638613722
Atomization free energy at 298.15 K (kcal/mol): -1772.042745388