Molecule SMILES: C1CN2CC=CC(C2)O1
Rotational constants A, B, C (GHz): 2.37097, 2.04916, 1.62783
Dipole moment mu (Debye): 1.239
Isotropic polarizability alpha (Bohr^3): 78.48
HOMO energy (Hartree): -0.1969
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 933.4525
Zero-point vibrational energy (Hartree): 0.175339
Internal energy at 0 K (Hartree): -403.144878
Internal energy at 298.15 K (Hartree): -403.138006
Enthalpy at 298.15 K (Hartree): -403.137062
Free energy at 298.15 K (Hartree): -403.175661
Heat capacity at 298.15 K (cal/mol K): 29.024
Atomization energy at 0 K (kcal/mol): -1923.962046779
Atomization energy at 298.15 K (kcal/mol): -1937.4252523741
Atomization enthalpy at 298.15 K (kcal/mol): -1948.687156397
Atomization free energy at 298.15 K (kcal/mol): -1787.030170344