Molecule SMILES: CC1CC(=N)OCC=C1
Rotational constants A, B, C (GHz): 2.06502, 1.78356, 1.15575
Dipole moment mu (Debye): 2.3649
Isotropic polarizability alpha (Bohr^3): 81.86
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 1128.3068
Zero-point vibrational energy (Hartree): 0.172037
Internal energy at 0 K (Hartree): -403.158121
Internal energy at 298.15 K (Hartree): -403.149335
Enthalpy at 298.15 K (Hartree): -403.148391
Free energy at 298.15 K (Hartree): -403.192172
Heat capacity at 298.15 K (cal/mol K): 32.903
Atomization energy at 0 K (kcal/mol): -1932.272148466
Atomization energy at 298.15 K (kcal/mol): -1944.5343018351
Atomization enthalpy at 298.15 K (kcal/mol): -1955.796205858
Atomization free energy at 298.15 K (kcal/mol): -1797.3909714431