Molecule SMILES: CC1C(C)=CCC1=NO
Rotational constants A, B, C (GHz): 3.09479, 1.16156, 0.89256
Dipole moment mu (Debye): 0.7941
Isotropic polarizability alpha (Bohr^3): 84.91
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.2426
Electronic spatial extent r2 (Bohr^2): 1327.8297
Zero-point vibrational energy (Hartree): 0.169509
Internal energy at 0 K (Hartree): -403.136612
Internal energy at 298.15 K (Hartree): -403.127147
Enthalpy at 298.15 K (Hartree): -403.126203
Free energy at 298.15 K (Hartree): -403.170764
Heat capacity at 298.15 K (cal/mol K): 35.528
Atomization energy at 0 K (kcal/mol): -1918.7750573851
Atomization energy at 298.15 K (kcal/mol): -1930.6111321431
Atomization enthalpy at 298.15 K (kcal/mol): -1941.873036166
Atomization free energy at 298.15 K (kcal/mol): -1783.9572587711