Molecule SMILES: N=C1CC2C3CC2(C3)O1
Rotational constants A, B, C (GHz): 4.0855, 1.40927, 1.27666
Dipole moment mu (Debye): 2.834
Isotropic polarizability alpha (Bohr^3): 77.44
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2796
Electronic spatial extent r2 (Bohr^2): 1018.1567
Zero-point vibrational energy (Hartree): 0.150321
Internal energy at 0 K (Hartree): -401.893934
Internal energy at 298.15 K (Hartree): -401.887356
Enthalpy at 298.15 K (Hartree): -401.886411
Free energy at 298.15 K (Hartree): -401.924759
Heat capacity at 298.15 K (cal/mol K): 27.831
Atomization energy at 0 K (kcal/mol): -1766.835048197
Atomization energy at 298.15 K (kcal/mol): -1778.7056359501
Atomization enthalpy at 298.15 K (kcal/mol): -1788.780920454
Atomization free energy at 298.15 K (kcal/mol): -1643.300488912