Molecule SMILES: N=C1CC=CC2(CC2)O1
Rotational constants A, B, C (GHz): 2.86402, 1.51503, 1.0913
Dipole moment mu (Debye): 3.3885
Isotropic polarizability alpha (Bohr^3): 81.64
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 1122.097
Zero-point vibrational energy (Hartree): 0.148336
Internal energy at 0 K (Hartree): -401.950213
Internal energy at 298.15 K (Hartree): -401.942297
Enthalpy at 298.15 K (Hartree): -401.941353
Free energy at 298.15 K (Hartree): -401.983532
Heat capacity at 298.15 K (cal/mol K): 30.632
Atomization energy at 0 K (kcal/mol): -1802.1506272081
Atomization energy at 298.15 K (kcal/mol): -1813.1816079191
Atomization enthalpy at 298.15 K (kcal/mol): -1823.257519932
Atomization free energy at 298.15 K (kcal/mol): -1680.1810753691