Molecule SMILES: CC1CC2N=C(C)OC12
Rotational constants A, B, C (GHz): 2.88577, 1.44264, 1.19631
Dipole moment mu (Debye): 1.299
Isotropic polarizability alpha (Bohr^3): 79.09
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.2627
Electronic spatial extent r2 (Bohr^2): 1129.1745
Zero-point vibrational energy (Hartree): 0.171638
Internal energy at 0 K (Hartree): -403.17212
Internal energy at 298.15 K (Hartree): -403.163642
Enthalpy at 298.15 K (Hartree): -403.162698
Free energy at 298.15 K (Hartree): -403.205515
Heat capacity at 298.15 K (cal/mol K): 32.136
Atomization energy at 0 K (kcal/mol): -1941.056646957
Atomization energy at 298.15 K (kcal/mol): -1953.512073098
Atomization enthalpy at 298.15 K (kcal/mol): -1964.773977121
Atomization free energy at 298.15 K (kcal/mol): -1805.76382403