Molecule SMILES: OC12CC1CNC(=O)C2
Rotational constants A, B, C (GHz): 2.69826, 1.50641, 1.14094
Dipole moment mu (Debye): 3.8731
Isotropic polarizability alpha (Bohr^3): 71.54
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 1085.3725
Zero-point vibrational energy (Hartree): 0.148906
Internal energy at 0 K (Hartree): -439.110129
Internal energy at 298.15 K (Hartree): -439.102072
Enthalpy at 298.15 K (Hartree): -439.101128
Free energy at 298.15 K (Hartree): -439.142617
Heat capacity at 298.15 K (cal/mol K): 31.682
Atomization energy at 0 K (kcal/mol): -1765.823503689
Atomization energy at 298.15 K (kcal/mol): -1776.765378122
Atomization enthalpy at 298.15 K (kcal/mol): -1786.841290135
Atomization free energy at 298.15 K (kcal/mol): -1643.0764681991