Molecule SMILES: O=C1CN2C3CC12C=C3
Rotational constants A, B, C (GHz): 3.56223, 1.52895, 1.50978
Dipole moment mu (Debye): 3.0707
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): -0.0339
HOMO-LUMO gap (Hartree): 0.194
Electronic spatial extent r2 (Bohr^2): 922.3432
Zero-point vibrational energy (Hartree): 0.124487
Internal energy at 0 K (Hartree): -400.641833
Internal energy at 298.15 K (Hartree): -400.635248
Enthalpy at 298.15 K (Hartree): -400.634304
Free energy at 298.15 K (Hartree): -400.672564
Heat capacity at 298.15 K (cal/mol K): 27.338
Atomization energy at 0 K (kcal/mol): -1608.982021702
Atomization energy at 298.15 K (kcal/mol): -1619.0711114041
Atomization enthalpy at 298.15 K (kcal/mol): -1627.961031407
Atomization free energy at 298.15 K (kcal/mol): -1498.759438343