Molecule SMILES: CC1CC(=N)OC1=O
Rotational constants A, B, C (GHz): 3.62869, 1.8254, 1.26621
Dipole moment mu (Debye): 2.5294
Isotropic polarizability alpha (Bohr^3): 62.84
HOMO energy (Hartree): -0.277
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.2627
Electronic spatial extent r2 (Bohr^2): 925.4354
Zero-point vibrational energy (Hartree): 0.119363
Internal energy at 0 K (Hartree): -399.865456
Internal energy at 298.15 K (Hartree): -399.85814
Enthalpy at 298.15 K (Hartree): -399.857196
Free energy at 298.15 K (Hartree): -399.897399
Heat capacity at 298.15 K (cal/mol K): 26.812
Atomization energy at 0 K (kcal/mol): -1516.479664994
Atomization energy at 298.15 K (kcal/mol): -1525.220237855
Atomization enthalpy at 298.15 K (kcal/mol): -1533.517789362
Atomization free energy at 298.15 K (kcal/mol): -1415.8887172761