Molecule SMILES: CC12CC1CCNC2=O
Rotational constants A, B, C (GHz): 2.20346, 1.84857, 1.22727
Dipole moment mu (Debye): 3.6242
Isotropic polarizability alpha (Bohr^3): 79.02
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 1080.9023
Zero-point vibrational energy (Hartree): 0.173303
Internal energy at 0 K (Hartree): -403.189788
Internal energy at 298.15 K (Hartree): -403.181464
Enthalpy at 298.15 K (Hartree): -403.18052
Free energy at 298.15 K (Hartree): -403.222485
Heat capacity at 298.15 K (cal/mol K): 32.501
Atomization energy at 0 K (kcal/mol): -1952.1434759691
Atomization energy at 298.15 K (kcal/mol): -1964.6955384961
Atomization enthalpy at 298.15 K (kcal/mol): -1975.957442519
Atomization free energy at 298.15 K (kcal/mol): -1816.4126517601