Molecule SMILES: COC1CC2NC12
Rotational constants A, B, C (GHz): 6.32762, 1.94851, 1.74871
Dipole moment mu (Debye): 2.1321
Isotropic polarizability alpha (Bohr^3): 61.1
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.3075
Electronic spatial extent r2 (Bohr^2): 760.7166
Zero-point vibrational energy (Hartree): 0.137056
Internal energy at 0 K (Hartree): -325.711441
Internal energy at 298.15 K (Hartree): -325.704681
Enthalpy at 298.15 K (Hartree): -325.703737
Free energy at 298.15 K (Hartree): -325.74219
Heat capacity at 298.15 K (cal/mol K): 24.957
Atomization energy at 0 K (kcal/mol): -1460.015150156
Atomization energy at 298.15 K (kcal/mol): -1469.993170765
Atomization enthalpy at 298.15 K (kcal/mol): -1478.884345786
Atomization free energy at 298.15 K (kcal/mol): -1354.687136997