Molecule SMILES: C1C2CCC3N=COC123
Rotational constants A, B, C (GHz): 2.87902, 1.90722, 1.34866
Dipole moment mu (Debye): 1.6894
Isotropic polarizability alpha (Bohr^3): 74.86
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 958.2254
Zero-point vibrational energy (Hartree): 0.150852
Internal energy at 0 K (Hartree): -401.959907
Internal energy at 298.15 K (Hartree): -401.953139
Enthalpy at 298.15 K (Hartree): -401.952195
Free energy at 298.15 K (Hartree): -401.991028
Heat capacity at 298.15 K (cal/mol K): 27.511
Atomization energy at 0 K (kcal/mol): -1808.233699454
Atomization energy at 298.15 K (kcal/mol): -1819.9850604971
Atomization enthalpy at 298.15 K (kcal/mol): -1830.06097251
Atomization free energy at 298.15 K (kcal/mol): -1684.884882833