Molecule SMILES: CC1CNC11COC1=N
Rotational constants A, B, C (GHz): 2.62839, 1.43334, 1.20046
Dipole moment mu (Debye): 1.5313
Isotropic polarizability alpha (Bohr^3): 76.42
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 1115.9354
Zero-point vibrational energy (Hartree): 0.160256
Internal energy at 0 K (Hartree): -419.184558
Internal energy at 298.15 K (Hartree): -419.176077
Enthalpy at 298.15 K (Hartree): -419.175133
Free energy at 298.15 K (Hartree): -419.217804
Heat capacity at 298.15 K (cal/mol K): 31.945
Atomization energy at 0 K (kcal/mol): -1800.257432555
Atomization energy at 298.15 K (kcal/mol): -1811.8217959161
Atomization enthalpy at 298.15 K (kcal/mol): -1822.490703934
Atomization free energy at 298.15 K (kcal/mol): -1671.248484754