Molecule SMILES: N=C(CC1CC1)OC=O
Rotational constants A, B, C (GHz): 2.8869, 0.94398, 0.75511
Dipole moment mu (Debye): 1.7823
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.2831
LUMO energy (Hartree): -0.0266
HOMO-LUMO gap (Hartree): 0.2565
Electronic spatial extent r2 (Bohr^2): 1489.7742
Zero-point vibrational energy (Hartree): 0.146268
Internal energy at 0 K (Hartree): -439.096823
Internal energy at 298.15 K (Hartree): -439.087598
Enthalpy at 298.15 K (Hartree): -439.086653
Free energy at 298.15 K (Hartree): -439.132319
Heat capacity at 298.15 K (cal/mol K): 32.585
Atomization energy at 0 K (kcal/mol): -1757.473868935
Atomization energy at 298.15 K (kcal/mol): -1767.6828128561
Atomization enthalpy at 298.15 K (kcal/mol): -1777.75809736
Atomization free energy at 298.15 K (kcal/mol): -1636.614380517