Molecule SMILES: CC1CCC1CNC=O
Rotational constants A, B, C (GHz): 3.11941, 0.86496, 0.72636
Dipole moment mu (Debye): 3.7228
Isotropic polarizability alpha (Bohr^3): 84.17
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 1597.362
Zero-point vibrational energy (Hartree): 0.194318
Internal energy at 0 K (Hartree): -404.368754
Internal energy at 298.15 K (Hartree): -404.358888
Enthalpy at 298.15 K (Hartree): -404.357943
Free energy at 298.15 K (Hartree): -404.404923
Heat capacity at 298.15 K (cal/mol K): 35.812
Atomization energy at 0 K (kcal/mol): -2064.1036317491
Atomization energy at 298.15 K (kcal/mol): -2077.4651808861
Atomization enthalpy at 298.15 K (kcal/mol): -2089.91244941
Atomization free energy at 298.15 K (kcal/mol): -1917.1805570161