Molecule SMILES: CC1(C)OC1C(N)=O
Rotational constants A, B, C (GHz): 3.65877, 1.4189, 1.34993
Dipole moment mu (Debye): 2.5208
Isotropic polarizability alpha (Bohr^3): 65.13
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 997.455
Zero-point vibrational energy (Hartree): 0.140119
Internal energy at 0 K (Hartree): -401.027869
Internal energy at 298.15 K (Hartree): -401.019052
Enthalpy at 298.15 K (Hartree): -401.018108
Free energy at 298.15 K (Hartree): -401.060869
Heat capacity at 298.15 K (cal/mol K): 32.401
Atomization energy at 0 K (kcal/mol): -1618.0526642971
Atomization energy at 298.15 K (kcal/mol): -1627.628451637
Atomization enthalpy at 298.15 K (kcal/mol): -1637.111995154
Atomization free energy at 298.15 K (kcal/mol): -1504.7540318201