Molecule SMILES: CCC1CC(C)N1C=O
Rotational constants A, B, C (GHz): 2.02808, 1.31918, 0.93217
Dipole moment mu (Debye): 3.9586
Isotropic polarizability alpha (Bohr^3): 84.57
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2617
Electronic spatial extent r2 (Bohr^2): 1364.8512
Zero-point vibrational energy (Hartree): 0.193264
Internal energy at 0 K (Hartree): -404.376191
Internal energy at 298.15 K (Hartree): -404.366172
Enthalpy at 298.15 K (Hartree): -404.365228
Free energy at 298.15 K (Hartree): -404.411678
Heat capacity at 298.15 K (cal/mol K): 36.282
Atomization energy at 0 K (kcal/mol): -2068.7704161821
Atomization energy at 298.15 K (kcal/mol): -2082.0359564421
Atomization enthalpy at 298.15 K (kcal/mol): -2094.483852475
Atomization free energy at 298.15 K (kcal/mol): -1921.4193803111