Molecule SMILES: CC1=COC=C1C1CN1
Rotational constants A, B, C (GHz): 2.8141, 1.34349, 0.96664
Dipole moment mu (Debye): 1.6316
Isotropic polarizability alpha (Bohr^3): 77.77
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2407
Electronic spatial extent r2 (Bohr^2): 1212.7466
Zero-point vibrational energy (Hartree): 0.148731
Internal energy at 0 K (Hartree): -401.94934
Internal energy at 298.15 K (Hartree): -401.940976
Enthalpy at 298.15 K (Hartree): -401.940032
Free energy at 298.15 K (Hartree): -401.98321
Heat capacity at 298.15 K (cal/mol K): 30.863
Atomization energy at 0 K (kcal/mol): -1801.6028118511
Atomization energy at 298.15 K (kcal/mol): -1812.35266853
Atomization enthalpy at 298.15 K (kcal/mol): -1822.428580543
Atomization free energy at 298.15 K (kcal/mol): -1679.979017471