Molecule SMILES: CC1NC1C12CCC1O2
Rotational constants A, B, C (GHz): 3.30934, 1.14139, 1.09438
Dipole moment mu (Debye): 1.5568
Isotropic polarizability alpha (Bohr^3): 79.81
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.3078
Electronic spatial extent r2 (Bohr^2): 1221.6336
Zero-point vibrational energy (Hartree): 0.17078
Internal energy at 0 K (Hartree): -403.086597
Internal energy at 298.15 K (Hartree): -403.078054
Enthalpy at 298.15 K (Hartree): -403.07711
Free energy at 298.15 K (Hartree): -403.120095
Heat capacity at 298.15 K (cal/mol K): 32.703
Atomization energy at 0 K (kcal/mol): -1887.39019475
Atomization energy at 298.15 K (kcal/mol): -1899.8048328061
Atomization enthalpy at 298.15 K (kcal/mol): -1911.066736829
Atomization free energy at 298.15 K (kcal/mol): -1752.16200525