Molecule SMILES: CC1CC2N=COC12C
Rotational constants A, B, C (GHz): 2.19686, 1.74059, 1.54503
Dipole moment mu (Debye): 1.8575
Isotropic polarizability alpha (Bohr^3): 77.7
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 1020.6255
Zero-point vibrational energy (Hartree): 0.171506
Internal energy at 0 K (Hartree): -403.167119
Internal energy at 298.15 K (Hartree): -403.158748
Enthalpy at 298.15 K (Hartree): -403.157804
Free energy at 298.15 K (Hartree): -403.199984
Heat capacity at 298.15 K (cal/mol K): 32.355
Atomization energy at 0 K (kcal/mol): -1937.9184744481
Atomization energy at 298.15 K (kcal/mol): -1950.4410440521
Atomization enthalpy at 298.15 K (kcal/mol): -1961.702948075
Atomization free energy at 298.15 K (kcal/mol): -1802.293071751