Molecule SMILES: C1OC1C1CC2NC12
Rotational constants A, B, C (GHz): 5.20218, 1.39485, 1.25579
Dipole moment mu (Debye): 2.3162
Isotropic polarizability alpha (Bohr^3): 68.24
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3098
Electronic spatial extent r2 (Bohr^2): 983.4248
Zero-point vibrational energy (Hartree): 0.143178
Internal energy at 0 K (Hartree): -363.785943
Internal energy at 298.15 K (Hartree): -363.778969
Enthalpy at 298.15 K (Hartree): -363.778024
Free energy at 298.15 K (Hartree): -363.817512
Heat capacity at 298.15 K (cal/mol K): 26.609
Atomization energy at 0 K (kcal/mol): -1602.917774726
Atomization energy at 298.15 K (kcal/mol): -1613.650688662
Atomization enthalpy at 298.15 K (kcal/mol): -1623.13360467
Atomization free energy at 298.15 K (kcal/mol): -1488.977200542