Molecule SMILES: N=C1CC2(CC3CC23)O1
Rotational constants A, B, C (GHz): 4.79879, 1.11151, 1.06476
Dipole moment mu (Debye): 3.0817
Isotropic polarizability alpha (Bohr^3): 77.68
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2856
Electronic spatial extent r2 (Bohr^2): 1168.1382
Zero-point vibrational energy (Hartree): 0.148344
Internal energy at 0 K (Hartree): -401.921837
Internal energy at 298.15 K (Hartree): -401.914384
Enthalpy at 298.15 K (Hartree): -401.91344
Free energy at 298.15 K (Hartree): -401.953874
Heat capacity at 298.15 K (cal/mol K): 29.684
Atomization energy at 0 K (kcal/mol): -1784.344431824
Atomization energy at 298.15 K (kcal/mol): -1795.665949202
Atomization enthalpy at 298.15 K (kcal/mol): -1805.741861215
Atomization free energy at 298.15 K (kcal/mol): -1661.570413447