Molecule SMILES: CC1(CCC1=NO)C#C
Rotational constants A, B, C (GHz): 2.3537, 1.20983, 1.1063
Dipole moment mu (Debye): 0.8475
Isotropic polarizability alpha (Bohr^3): 82.25
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.001
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 1219.3873
Zero-point vibrational energy (Hartree): 0.144333
Internal energy at 0 K (Hartree): -401.863873
Internal energy at 298.15 K (Hartree): -401.85418
Enthalpy at 298.15 K (Hartree): -401.853235
Free energy at 298.15 K (Hartree): -401.899113
Heat capacity at 298.15 K (cal/mol K): 35.759
Atomization energy at 0 K (kcal/mol): -1747.9715001481
Atomization energy at 298.15 K (kcal/mol): -1757.887397366
Atomization enthalpy at 298.15 K (kcal/mol): -1767.96268187
Atomization free energy at 298.15 K (kcal/mol): -1627.2073930981