Molecule SMILES: CC1(CC1)C(=NO)C#C
Rotational constants A, B, C (GHz): 1.93715, 1.5956, 1.11858
Dipole moment mu (Debye): 0.6405
Isotropic polarizability alpha (Bohr^3): 82.96
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 1163.2653
Zero-point vibrational energy (Hartree): 0.144487
Internal energy at 0 K (Hartree): -401.860136
Internal energy at 298.15 K (Hartree): -401.85057
Enthalpy at 298.15 K (Hartree): -401.849626
Free energy at 298.15 K (Hartree): -401.894343
Heat capacity at 298.15 K (cal/mol K): 35.984
Atomization energy at 0 K (kcal/mol): -1745.626499015
Atomization energy at 298.15 K (kcal/mol): -1755.6220898761
Atomization enthalpy at 298.15 K (kcal/mol): -1765.698001889
Atomization free energy at 298.15 K (kcal/mol): -1624.2141751681