Molecule SMILES: CC1C2CC(C2)C1=NO
Rotational constants A, B, C (GHz): 2.73265, 1.49451, 1.1756
Dipole moment mu (Debye): 1.0139
Isotropic polarizability alpha (Bohr^3): 82.18
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2569
Electronic spatial extent r2 (Bohr^2): 1111.5829
Zero-point vibrational energy (Hartree): 0.172245
Internal energy at 0 K (Hartree): -403.102608
Internal energy at 298.15 K (Hartree): -403.094498
Enthalpy at 298.15 K (Hartree): -403.093553
Free energy at 298.15 K (Hartree): -403.134868
Heat capacity at 298.15 K (cal/mol K): 32.462
Atomization energy at 0 K (kcal/mol): -1897.4372413491
Atomization energy at 298.15 K (kcal/mol): -1910.1235908021
Atomization enthalpy at 298.15 K (kcal/mol): -1921.384867316
Atomization free energy at 298.15 K (kcal/mol): -1761.4321957071