Molecule SMILES: CC1C2CN=C(C)OC12
Rotational constants A, B, C (GHz): 2.72731, 1.44071, 1.2822
Dipole moment mu (Debye): 1.6134
Isotropic polarizability alpha (Bohr^3): 79.61
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0363
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1109.1991
Zero-point vibrational energy (Hartree): 0.171588
Internal energy at 0 K (Hartree): -403.159448
Internal energy at 298.15 K (Hartree): -403.150763
Enthalpy at 298.15 K (Hartree): -403.149819
Free energy at 298.15 K (Hartree): -403.192716
Heat capacity at 298.15 K (cal/mol K): 32.836
Atomization energy at 0 K (kcal/mol): -1933.104852909
Atomization energy at 298.15 K (kcal/mol): -1945.430384687
Atomization enthalpy at 298.15 K (kcal/mol): -1956.69228871
Atomization free energy at 298.15 K (kcal/mol): -1797.7323363391