Molecule SMILES: COC1C2CC(=N)OC12
Rotational constants A, B, C (GHz): 2.72761, 1.41508, 1.24948
Dipole moment mu (Debye): 3.6934
Isotropic polarizability alpha (Bohr^3): 72.85
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 1087.2357
Zero-point vibrational energy (Hartree): 0.147997
Internal energy at 0 K (Hartree): -439.070423
Internal energy at 298.15 K (Hartree): -439.062251
Enthalpy at 298.15 K (Hartree): -439.061307
Free energy at 298.15 K (Hartree): -439.103567
Heat capacity at 298.15 K (cal/mol K): 30.576
Atomization energy at 0 K (kcal/mol): -1740.9076313351
Atomization energy at 298.15 K (kcal/mol): -1751.777342233
Atomization enthalpy at 298.15 K (kcal/mol): -1761.853254246
Atomization free energy at 298.15 K (kcal/mol): -1618.5722417491