Molecule SMILES: COCC1CC2NC12
Rotational constants A, B, C (GHz): 5.46314, 1.11846, 1.05724
Dipole moment mu (Debye): 1.5102
Isotropic polarizability alpha (Bohr^3): 72.25
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0831
HOMO-LUMO gap (Hartree): 0.3098
Electronic spatial extent r2 (Bohr^2): 1176.6202
Zero-point vibrational energy (Hartree): 0.165672
Internal energy at 0 K (Hartree): -364.999738
Internal energy at 298.15 K (Hartree): -364.991629
Enthalpy at 298.15 K (Hartree): -364.990685
Free energy at 298.15 K (Hartree): -365.032765
Heat capacity at 298.15 K (cal/mol K): 29.72
Atomization energy at 0 K (kcal/mol): -1736.733441467
Atomization energy at 298.15 K (kcal/mol): -1748.531238176
Atomization enthalpy at 298.15 K (kcal/mol): -1759.200773703
Atomization free energy at 298.15 K (kcal/mol): -1610.336813633