Molecule SMILES: C1C2CCOC1C1NC21
Rotational constants A, B, C (GHz): 2.82332, 1.8319, 1.59605
Dipole moment mu (Debye): 1.9322
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3075
Electronic spatial extent r2 (Bohr^2): 930.4973
Zero-point vibrational energy (Hartree): 0.176142
Internal energy at 0 K (Hartree): -403.134954
Internal energy at 298.15 K (Hartree): -403.128429
Enthalpy at 298.15 K (Hartree): -403.127485
Free energy at 298.15 K (Hartree): -403.165372
Heat capacity at 298.15 K (cal/mol K): 28.273
Atomization energy at 0 K (kcal/mol): -1917.7346474631
Atomization energy at 298.15 K (kcal/mol): -1931.415598681
Atomization enthalpy at 298.15 K (kcal/mol): -1942.677502704
Atomization free energy at 298.15 K (kcal/mol): -1780.573730243