Molecule SMILES: CC1=C(CCC1)NC=O
Rotational constants A, B, C (GHz): 2.67838, 1.21562, 0.8562
Dipole moment mu (Debye): 3.3874
Isotropic polarizability alpha (Bohr^3): 87.61
HOMO energy (Hartree): -0.2046
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 1353.7059
Zero-point vibrational energy (Hartree): 0.171489
Internal energy at 0 K (Hartree): -403.20381
Internal energy at 298.15 K (Hartree): -403.194443
Enthalpy at 298.15 K (Hartree): -403.193498
Free energy at 298.15 K (Hartree): -403.238938
Heat capacity at 298.15 K (cal/mol K): 33.782
Atomization energy at 0 K (kcal/mol): -1960.942407167
Atomization energy at 298.15 K (kcal/mol): -1972.8399778071
Atomization enthalpy at 298.15 K (kcal/mol): -1984.101254321
Atomization free energy at 298.15 K (kcal/mol): -1826.7370573371