Molecule SMILES: CC1C(=N)OCC=C1C
Rotational constants A, B, C (GHz): 2.24661, 1.54233, 1.15269
Dipole moment mu (Debye): 3.1447
Isotropic polarizability alpha (Bohr^3): 82.71
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 1163.0636
Zero-point vibrational energy (Hartree): 0.170991
Internal energy at 0 K (Hartree): -403.177014
Internal energy at 298.15 K (Hartree): -403.167775
Enthalpy at 298.15 K (Hartree): -403.166831
Free energy at 298.15 K (Hartree): -403.211318
Heat capacity at 298.15 K (cal/mol K): 34.11
Atomization energy at 0 K (kcal/mol): -1944.127676003
Atomization energy at 298.15 K (kcal/mol): -1956.105567795
Atomization enthalpy at 298.15 K (kcal/mol): -1967.367471818
Atomization free energy at 298.15 K (kcal/mol): -1809.405258757