Molecule SMILES: N=COCC1CC2CC12
Rotational constants A, B, C (GHz): 5.2251, 0.74151, 0.71387
Dipole moment mu (Debye): 3.3596
Isotropic polarizability alpha (Bohr^3): 81.88
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2818
Electronic spatial extent r2 (Bohr^2): 1617.8184
Zero-point vibrational energy (Hartree): 0.17112
Internal energy at 0 K (Hartree): -403.110882
Internal energy at 298.15 K (Hartree): -403.101931
Enthalpy at 298.15 K (Hartree): -403.100987
Free energy at 298.15 K (Hartree): -403.146511
Heat capacity at 298.15 K (cal/mol K): 32.405
Atomization energy at 0 K (kcal/mol): -1902.629250815
Atomization energy at 298.15 K (kcal/mol): -1914.787865199
Atomization enthalpy at 298.15 K (kcal/mol): -1926.049769222
Atomization free energy at 298.15 K (kcal/mol): -1768.738282994