Molecule SMILES: CC1CN=C2OCC12C
Rotational constants A, B, C (GHz): 2.24101, 1.67174, 1.54191
Dipole moment mu (Debye): 3.7936
Isotropic polarizability alpha (Bohr^3): 78.15
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 1026.0817
Zero-point vibrational energy (Hartree): 0.171702
Internal energy at 0 K (Hartree): -403.131593
Internal energy at 298.15 K (Hartree): -403.123283
Enthalpy at 298.15 K (Hartree): -403.122339
Free energy at 298.15 K (Hartree): -403.163919
Heat capacity at 298.15 K (cal/mol K): 32.53
Atomization energy at 0 K (kcal/mol): -1915.625589714
Atomization energy at 298.15 K (kcal/mol): -1928.1864373671
Atomization enthalpy at 298.15 K (kcal/mol): -1939.44834139
Atomization free energy at 298.15 K (kcal/mol): -1779.661959666