Molecule SMILES: CC12CCC1C2NC=O
Rotational constants A, B, C (GHz): 2.44576, 1.42904, 1.17863
Dipole moment mu (Debye): 3.2927
Isotropic polarizability alpha (Bohr^3): 79.76
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 1145.6484
Zero-point vibrational energy (Hartree): 0.17104
Internal energy at 0 K (Hartree): -403.150325
Internal energy at 298.15 K (Hartree): -403.141348
Enthalpy at 298.15 K (Hartree): -403.140404
Free energy at 298.15 K (Hartree): -403.184347
Heat capacity at 298.15 K (cal/mol K): 33.548
Atomization energy at 0 K (kcal/mol): -1927.3800883021
Atomization energy at 298.15 K (kcal/mol): -1939.5223874521
Atomization enthalpy at 298.15 K (kcal/mol): -1950.784291475
Atomization free energy at 298.15 K (kcal/mol): -1792.4807135181