Molecule SMILES: CC1C(C)C1CNC=O
Rotational constants A, B, C (GHz): 2.57367, 1.01416, 0.94554
Dipole moment mu (Debye): 3.4995
Isotropic polarizability alpha (Bohr^3): 83.28
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0332
HOMO-LUMO gap (Hartree): 0.2811
Electronic spatial extent r2 (Bohr^2): 1393.0169
Zero-point vibrational energy (Hartree): 0.193488
Internal energy at 0 K (Hartree): -404.366527
Internal energy at 298.15 K (Hartree): -404.356107
Enthalpy at 298.15 K (Hartree): -404.355163
Free energy at 298.15 K (Hartree): -404.402782
Heat capacity at 298.15 K (cal/mol K): 37.363
Atomization energy at 0 K (kcal/mol): -2062.7061692061
Atomization energy at 298.15 K (kcal/mol): -2075.7200783571
Atomization enthalpy at 298.15 K (kcal/mol): -2088.16797439
Atomization free energy at 298.15 K (kcal/mol): -1915.8370602471