Molecule SMILES: CC1(C)OC(=O)OC1=N
Rotational constants A, B, C (GHz): 2.5298, 1.56734, 1.22607
Dipole moment mu (Debye): 3.0491
Isotropic polarizability alpha (Bohr^3): 66.34
HOMO energy (Hartree): -0.2935
LUMO energy (Hartree): -0.0121
HOMO-LUMO gap (Hartree): 0.2813
Electronic spatial extent r2 (Bohr^2): 1048.1082
Zero-point vibrational energy (Hartree): 0.123208
Internal energy at 0 K (Hartree): -475.099749
Internal energy at 298.15 K (Hartree): -475.091344
Enthalpy at 298.15 K (Hartree): -475.0904
Free energy at 298.15 K (Hartree): -475.132812
Heat capacity at 298.15 K (cal/mol K): 31.04
Atomization energy at 0 K (kcal/mol): -1622.9767274201
Atomization energy at 298.15 K (kcal/mol): -1631.922495724
Atomization enthalpy at 298.15 K (kcal/mol): -1640.812415727
Atomization free energy at 298.15 K (kcal/mol): -1513.705447705