Molecule SMILES: CC1OC2C(CO)NC12
Rotational constants A, B, C (GHz): 2.75119, 1.24841, 1.16462
Dipole moment mu (Debye): 3.1276
Isotropic polarizability alpha (Bohr^3): 74.62
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0614
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 1170.9273
Zero-point vibrational energy (Hartree): 0.171531
Internal energy at 0 K (Hartree): -440.233761
Internal energy at 298.15 K (Hartree): -440.225158
Enthalpy at 298.15 K (Hartree): -440.224214
Free energy at 298.15 K (Hartree): -440.267245
Heat capacity at 298.15 K (cal/mol K): 32.93
Atomization energy at 0 K (kcal/mol): -1843.0610764631
Atomization energy at 298.15 K (kcal/mol): -1855.4374364701
Atomization enthalpy at 298.15 K (kcal/mol): -1866.699340493
Atomization free energy at 298.15 K (kcal/mol): -1707.5680781651