Molecule SMILES: COC1C2CCN2C1=N
Rotational constants A, B, C (GHz): 2.79938, 1.43572, 1.12044
Dipole moment mu (Debye): 2.8479
Isotropic polarizability alpha (Bohr^3): 77.13
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 1142.5859
Zero-point vibrational energy (Hartree): 0.159763
Internal energy at 0 K (Hartree): -419.152721
Internal energy at 298.15 K (Hartree): -419.144182
Enthalpy at 298.15 K (Hartree): -419.143238
Free energy at 298.15 K (Hartree): -419.186461
Heat capacity at 298.15 K (cal/mol K): 31.448
Atomization energy at 0 K (kcal/mol): -1780.2794285221
Atomization energy at 298.15 K (kcal/mol): -1791.8073963611
Atomization enthalpy at 298.15 K (kcal/mol): -1802.476304379
Atomization free energy at 298.15 K (kcal/mol): -1651.5804701671