Molecule SMILES: CC(=N)OC1CCC=C1
Rotational constants A, B, C (GHz): 3.71894, 0.99054, 0.90717
Dipole moment mu (Debye): 1.2309
Isotropic polarizability alpha (Bohr^3): 82.72
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 1377.1585
Zero-point vibrational energy (Hartree): 0.171163
Internal energy at 0 K (Hartree): -403.176369
Internal energy at 298.15 K (Hartree): -403.167265
Enthalpy at 298.15 K (Hartree): -403.166321
Free energy at 298.15 K (Hartree): -403.211276
Heat capacity at 298.15 K (cal/mol K): 33.246
Atomization energy at 0 K (kcal/mol): -1943.722932698
Atomization energy at 298.15 K (kcal/mol): -1955.785538205
Atomization enthalpy at 298.15 K (kcal/mol): -1967.047442228
Atomization free energy at 298.15 K (kcal/mol): -1809.378903379