Molecule SMILES: CC1OC(=N)C=CC=C1
Rotational constants A, B, C (GHz): 2.23403, 1.77017, 1.05157
Dipole moment mu (Debye): 3.8095
Isotropic polarizability alpha (Bohr^3): 84.91
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0601
HOMO-LUMO gap (Hartree): 0.172
Electronic spatial extent r2 (Bohr^2): 1142.141
Zero-point vibrational energy (Hartree): 0.148785
Internal energy at 0 K (Hartree): -401.967013
Internal energy at 298.15 K (Hartree): -401.958962
Enthalpy at 298.15 K (Hartree): -401.958017
Free energy at 298.15 K (Hartree): -401.999608
Heat capacity at 298.15 K (cal/mol K): 31.169
Atomization energy at 0 K (kcal/mol): -1812.692778408
Atomization energy at 298.15 K (kcal/mol): -1823.639045404
Atomization enthalpy at 298.15 K (kcal/mol): -1833.714329908
Atomization free energy at 298.15 K (kcal/mol): -1690.268910053