Molecule SMILES: CC1NC11CCOC1=N
Rotational constants A, B, C (GHz): 2.59705, 1.49098, 1.11756
Dipole moment mu (Debye): 2.5626
Isotropic polarizability alpha (Bohr^3): 77.42
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 1139.146
Zero-point vibrational energy (Hartree): 0.160995
Internal energy at 0 K (Hartree): -419.213768
Internal energy at 298.15 K (Hartree): -419.205405
Enthalpy at 298.15 K (Hartree): -419.204461
Free energy at 298.15 K (Hartree): -419.246744
Heat capacity at 298.15 K (cal/mol K): 31.761
Atomization energy at 0 K (kcal/mol): -1818.5869704451
Atomization energy at 298.15 K (kcal/mol): -1830.225379868
Atomization enthalpy at 298.15 K (kcal/mol): -1840.894287886
Atomization free energy at 298.15 K (kcal/mol): -1689.408595214