Molecule SMILES: CC1CC11C=CNC1=O
Rotational constants A, B, C (GHz): 2.7008, 1.51357, 1.14198
Dipole moment mu (Debye): 3.0238
Isotropic polarizability alpha (Bohr^3): 79.16
HOMO energy (Hartree): -0.2059
LUMO energy (Hartree): -0.0017
HOMO-LUMO gap (Hartree): 0.2042
Electronic spatial extent r2 (Bohr^2): 1107.2023
Zero-point vibrational energy (Hartree): 0.1483
Internal energy at 0 K (Hartree): -401.99167
Internal energy at 298.15 K (Hartree): -401.983386
Enthalpy at 298.15 K (Hartree): -401.982442
Free energy at 298.15 K (Hartree): -402.024328
Heat capacity at 298.15 K (cal/mol K): 31.889
Atomization energy at 0 K (kcal/mol): -1828.1652678211
Atomization energy at 298.15 K (kcal/mol): -1838.9653252201
Atomization enthalpy at 298.15 K (kcal/mol): -1849.041237233
Atomization free energy at 298.15 K (kcal/mol): -1705.7809325331