Molecule SMILES: C1C2CC1OC=NCC2
Rotational constants A, B, C (GHz): 2.29848, 2.02624, 1.38247
Dipole moment mu (Debye): 2.248
Isotropic polarizability alpha (Bohr^3): 78.59
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 993.9861
Zero-point vibrational energy (Hartree): 0.173881
Internal energy at 0 K (Hartree): -403.135327
Internal energy at 298.15 K (Hartree): -403.127907
Enthalpy at 298.15 K (Hartree): -403.126963
Free energy at 298.15 K (Hartree): -403.16692
Heat capacity at 298.15 K (cal/mol K): 30.076
Atomization energy at 0 K (kcal/mol): -1917.9687083201
Atomization energy at 298.15 K (kcal/mol): -1931.088038983
Atomization enthalpy at 298.15 K (kcal/mol): -1942.349943006
Atomization free energy at 298.15 K (kcal/mol): -1781.545114175