Molecule SMILES: N#CC1C2CC1COC2
Rotational constants A, B, C (GHz): 3.80697, 1.23285, 1.1459
Dipole moment mu (Debye): 2.9224
Isotropic polarizability alpha (Bohr^3): 75.72
HOMO energy (Hartree): -0.2681
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2978
Electronic spatial extent r2 (Bohr^2): 1095.45
Zero-point vibrational energy (Hartree): 0.150509
Internal energy at 0 K (Hartree): -401.950978
Internal energy at 298.15 K (Hartree): -401.943656
Enthalpy at 298.15 K (Hartree): -401.942711
Free energy at 298.15 K (Hartree): -401.982743
Heat capacity at 298.15 K (cal/mol K): 28.646
Atomization energy at 0 K (kcal/mol): -1802.6306715931
Atomization energy at 298.15 K (kcal/mol): -1814.03439265
Atomization enthalpy at 298.15 K (kcal/mol): -1824.109677154
Atomization free energy at 298.15 K (kcal/mol): -1679.6859707681