Molecule SMILES: COC1C(=N)NC11CC1
Rotational constants A, B, C (GHz): 2.39138, 1.48723, 1.02092
Dipole moment mu (Debye): 2.0818
Isotropic polarizability alpha (Bohr^3): 79.2
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1204.2601
Zero-point vibrational energy (Hartree): 0.158286
Internal energy at 0 K (Hartree): -419.165609
Internal energy at 298.15 K (Hartree): -419.156549
Enthalpy at 298.15 K (Hartree): -419.155605
Free energy at 298.15 K (Hartree): -419.19938
Heat capacity at 298.15 K (cal/mol K): 33.85
Atomization energy at 0 K (kcal/mol): -1788.366764514
Atomization energy at 298.15 K (kcal/mol): -1799.567800164
Atomization enthalpy at 298.15 K (kcal/mol): -1810.236708182
Atomization free energy at 298.15 K (kcal/mol): -1659.6872589381