Molecule SMILES: C1CC(C1)N=C2CCO2
Rotational constants A, B, C (GHz): 5.30338, 0.78384, 0.77245
Dipole moment mu (Debye): 2.2174
Isotropic polarizability alpha (Bohr^3): 85.03
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.27
Electronic spatial extent r2 (Bohr^2): 1568.3632
Zero-point vibrational energy (Hartree): 0.171847
Internal energy at 0 K (Hartree): -403.133337
Internal energy at 298.15 K (Hartree): -403.12481
Enthalpy at 298.15 K (Hartree): -403.123866
Free energy at 298.15 K (Hartree): -403.168012
Heat capacity at 298.15 K (cal/mol K): 31.439
Atomization energy at 0 K (kcal/mol): -1916.71996541
Atomization energy at 298.15 K (kcal/mol): -1929.1446436101
Atomization enthalpy at 298.15 K (kcal/mol): -1940.406547633
Atomization free energy at 298.15 K (kcal/mol): -1782.230354003