Molecule SMILES: N#CC1C2CC1OC2
Rotational constants A, B, C (GHz): 5.22609, 1.56554, 1.54765
Dipole moment mu (Debye): 3.2732
Isotropic polarizability alpha (Bohr^3): 65.25
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2858
Electronic spatial extent r2 (Bohr^2): 841.6941
Zero-point vibrational energy (Hartree): 0.12121
Internal energy at 0 K (Hartree): -362.651124
Internal energy at 298.15 K (Hartree): -362.644923
Enthalpy at 298.15 K (Hartree): -362.643979
Free energy at 298.15 K (Hartree): -362.681406
Heat capacity at 298.15 K (cal/mol K): 24.263
Atomization energy at 0 K (kcal/mol): -1518.660258769
Atomization energy at 298.15 K (kcal/mol): -1528.101131674
Atomization enthalpy at 298.15 K (kcal/mol): -1536.398683181
Atomization free energy at 298.15 K (kcal/mol): -1417.283042274