Molecule SMILES: CC1CC2NC2C2OC12
Rotational constants A, B, C (GHz): 2.87345, 1.59499, 1.21253
Dipole moment mu (Debye): 3.0478
Isotropic polarizability alpha (Bohr^3): 77.82
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 1077.1503
Zero-point vibrational energy (Hartree): 0.173087
Internal energy at 0 K (Hartree): -403.116955
Internal energy at 298.15 K (Hartree): -403.109274
Enthalpy at 298.15 K (Hartree): -403.108329
Free energy at 298.15 K (Hartree): -403.14883
Heat capacity at 298.15 K (cal/mol K): 30.966
Atomization energy at 0 K (kcal/mol): -1906.4401129721
Atomization energy at 298.15 K (kcal/mol): -1919.3956637861
Atomization enthalpy at 298.15 K (kcal/mol): -1930.6569403
Atomization free energy at 298.15 K (kcal/mol): -1770.193476365