Molecule SMILES: N#CC1C2C1C1CC2O1
Rotational constants A, B, C (GHz): 5.30823, 1.09513, 1.09265
Dipole moment mu (Debye): 4.6374
Isotropic polarizability alpha (Bohr^3): 73.46
HOMO energy (Hartree): -0.2761
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.3006
Electronic spatial extent r2 (Bohr^2): 1109.9326
Zero-point vibrational energy (Hartree): 0.12659
Internal energy at 0 K (Hartree): -400.713791
Internal energy at 298.15 K (Hartree): -400.707197
Enthalpy at 298.15 K (Hartree): -400.706253
Free energy at 298.15 K (Hartree): -400.744821
Heat capacity at 298.15 K (cal/mol K): 26.555
Atomization energy at 0 K (kcal/mol): -1654.1363143241
Atomization energy at 298.15 K (kcal/mol): -1664.2197564451
Atomization enthalpy at 298.15 K (kcal/mol): -1673.109676448
Atomization free energy at 298.15 K (kcal/mol): -1544.101356156