Molecule SMILES: CC1CC2CC12NC=O
Rotational constants A, B, C (GHz): 2.74134, 1.26276, 1.08534
Dipole moment mu (Debye): 3.5674
Isotropic polarizability alpha (Bohr^3): 80.4
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 1204.3436
Zero-point vibrational energy (Hartree): 0.170857
Internal energy at 0 K (Hartree): -403.149051
Internal energy at 298.15 K (Hartree): -403.140088
Enthalpy at 298.15 K (Hartree): -403.139144
Free energy at 298.15 K (Hartree): -403.183291
Heat capacity at 298.15 K (cal/mol K): 33.657
Atomization energy at 0 K (kcal/mol): -1926.5806418361
Atomization energy at 298.15 K (kcal/mol): -1938.7317261121
Atomization enthalpy at 298.15 K (kcal/mol): -1949.993630135
Atomization free energy at 298.15 K (kcal/mol): -1791.8180640141