Molecule SMILES: N=C1NC2CC2CC1=O
Rotational constants A, B, C (GHz): 2.68426, 1.68937, 1.18529
Dipole moment mu (Debye): 4.2695
Isotropic polarizability alpha (Bohr^3): 74.48
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): -0.0606
HOMO-LUMO gap (Hartree): 0.1638
Electronic spatial extent r2 (Bohr^2): 1035.3247
Zero-point vibrational energy (Hartree): 0.13839
Internal energy at 0 K (Hartree): -418.025563
Internal energy at 298.15 K (Hartree): -418.018046
Enthalpy at 298.15 K (Hartree): -418.017101
Free energy at 298.15 K (Hartree): -418.057781
Heat capacity at 298.15 K (cal/mol K): 29.443
Atomization energy at 0 K (kcal/mol): -1700.829259014
Atomization energy at 298.15 K (kcal/mol): -1711.2214355631
Atomization enthalpy at 298.15 K (kcal/mol): -1720.703724062
Atomization free energy at 298.15 K (kcal/mol): -1584.546193733