Molecule SMILES: CC1NC11CC2OC12
Rotational constants A, B, C (GHz): 4.37785, 1.53392, 1.49899
Dipole moment mu (Debye): 1.0549
Isotropic polarizability alpha (Bohr^3): 68.49
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.3158
Electronic spatial extent r2 (Bohr^2): 917.2351
Zero-point vibrational energy (Hartree): 0.141769
Internal energy at 0 K (Hartree): -363.792541
Internal energy at 298.15 K (Hartree): -363.785265
Enthalpy at 298.15 K (Hartree): -363.78432
Free energy at 298.15 K (Hartree): -363.823909
Heat capacity at 298.15 K (cal/mol K): 28.047
Atomization energy at 0 K (kcal/mol): -1607.0580791081
Atomization energy at 298.15 K (kcal/mol): -1617.601485326
Atomization enthalpy at 298.15 K (kcal/mol): -1627.084401334
Atomization free energy at 298.15 K (kcal/mol): -1492.991375615