Molecule SMILES: CC1C2NC2(C)C1O
Rotational constants A, B, C (GHz): 3.29608, 1.86022, 1.5081
Dipole moment mu (Debye): 2.6938
Isotropic polarizability alpha (Bohr^3): 71.29
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 925.6881
Zero-point vibrational energy (Hartree): 0.165275
Internal energy at 0 K (Hartree): -365.02769
Internal energy at 298.15 K (Hartree): -365.019439
Enthalpy at 298.15 K (Hartree): -365.018495
Free energy at 298.15 K (Hartree): -365.05979
Heat capacity at 298.15 K (cal/mol K): 31.625
Atomization energy at 0 K (kcal/mol): -1754.273573035
Atomization energy at 298.15 K (kcal/mol): -1765.982263466
Atomization enthalpy at 298.15 K (kcal/mol): -1776.651798993
Atomization free energy at 298.15 K (kcal/mol): -1627.295244358