Molecule SMILES: C1NC11C2C3CC1OC23
Rotational constants A, B, C (GHz): 3.28723, 1.67337, 1.63915
Dipole moment mu (Debye): 1.931
Isotropic polarizability alpha (Bohr^3): 73.7
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 907.1098
Zero-point vibrational energy (Hartree): 0.151078
Internal energy at 0 K (Hartree): -401.911124
Internal energy at 298.15 K (Hartree): -401.904786
Enthalpy at 298.15 K (Hartree): -401.903841
Free energy at 298.15 K (Hartree): -401.941557
Heat capacity at 298.15 K (cal/mol K): 27.013
Atomization energy at 0 K (kcal/mol): -1777.621927907
Atomization energy at 298.15 K (kcal/mol): -1789.6431178201
Atomization enthalpy at 298.15 K (kcal/mol): -1799.718402324
Atomization free energy at 298.15 K (kcal/mol): -1653.841385094