Molecule SMILES: CC12CCC(C1)NC2=O
Rotational constants A, B, C (GHz): 2.34063, 1.89383, 1.47058
Dipole moment mu (Debye): 3.6653
Isotropic polarizability alpha (Bohr^3): 77.71
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 991.828
Zero-point vibrational energy (Hartree): 0.173936
Internal energy at 0 K (Hartree): -403.212485
Internal energy at 298.15 K (Hartree): -403.204773
Enthalpy at 298.15 K (Hartree): -403.203828
Free energy at 298.15 K (Hartree): -403.244148
Heat capacity at 298.15 K (cal/mol K): 31.394
Atomization energy at 0 K (kcal/mol): -1966.3860477421
Atomization energy at 298.15 K (kcal/mol): -1979.3221457771
Atomization enthalpy at 298.15 K (kcal/mol): -1990.583422291
Atomization free energy at 298.15 K (kcal/mol): -1830.0063792271