Molecule SMILES: CN1CC1C(=N)OC=O
Rotational constants A, B, C (GHz): 2.58796, 1.13676, 0.95077
Dipole moment mu (Debye): 0.8956
Isotropic polarizability alpha (Bohr^3): 73.55
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0342
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 1272.5258
Zero-point vibrational energy (Hartree): 0.134115
Internal energy at 0 K (Hartree): -455.129302
Internal energy at 298.15 K (Hartree): -455.120141
Enthalpy at 298.15 K (Hartree): -455.119196
Free energy at 298.15 K (Hartree): -455.164046
Heat capacity at 298.15 K (cal/mol K): 32.309
Atomization energy at 0 K (kcal/mol): -1629.250562402
Atomization energy at 298.15 K (kcal/mol): -1638.610486646
Atomization enthalpy at 298.15 K (kcal/mol): -1648.092775145
Atomization free energy at 298.15 K (kcal/mol): -1514.296561183