Molecule SMILES: C1NC11C2CC3OC1C23
Rotational constants A, B, C (GHz): 3.4075, 1.61555, 1.47845
Dipole moment mu (Debye): 0.7706
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0633
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 944.7955
Zero-point vibrational energy (Hartree): 0.149658
Internal energy at 0 K (Hartree): -401.862646
Internal energy at 298.15 K (Hartree): -401.855998
Enthalpy at 298.15 K (Hartree): -401.855054
Free energy at 298.15 K (Hartree): -401.893485
Heat capacity at 298.15 K (cal/mol K): 27.553
Atomization energy at 0 K (kcal/mol): -1747.201546605
Atomization energy at 298.15 K (kcal/mol): -1759.0282087281
Atomization enthalpy at 298.15 K (kcal/mol): -1769.104120741
Atomization free energy at 298.15 K (kcal/mol): -1623.675772446