Molecule SMILES: N=COC1C2CC1CC2
Rotational constants A, B, C (GHz): 4.41544, 0.97439, 0.95199
Dipole moment mu (Debye): 3.3497
Isotropic polarizability alpha (Bohr^3): 81.46
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 1316.684
Zero-point vibrational energy (Hartree): 0.173108
Internal energy at 0 K (Hartree): -403.134904
Internal energy at 298.15 K (Hartree): -403.126953
Enthalpy at 298.15 K (Hartree): -403.126009
Free energy at 298.15 K (Hartree): -403.168064
Heat capacity at 298.15 K (cal/mol K): 30.626
Atomization energy at 0 K (kcal/mol): -1917.703272013
Atomization energy at 298.15 K (kcal/mol): -1930.489395397
Atomization enthalpy at 298.15 K (kcal/mol): -1941.75129942
Atomization free energy at 298.15 K (kcal/mol): -1782.262984471