Molecule SMILES: OCC1C2CC1(N2)C#N
Rotational constants A, B, C (GHz): 2.64931, 1.23893, 0.98851
Dipole moment mu (Debye): 4.1398
Isotropic polarizability alpha (Bohr^3): 74.2
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 1203.5384
Zero-point vibrational energy (Hartree): 0.136817
Internal energy at 0 K (Hartree): -417.93476
Internal energy at 298.15 K (Hartree): -417.926483
Enthalpy at 298.15 K (Hartree): -417.925539
Free energy at 298.15 K (Hartree): -417.968255
Heat capacity at 298.15 K (cal/mol K): 30.719
Atomization energy at 0 K (kcal/mol): -1643.8495592871
Atomization energy at 298.15 K (kcal/mol): -1653.7648289961
Atomization enthalpy at 298.15 K (kcal/mol): -1663.247745004
Atomization free energy at 298.15 K (kcal/mol): -1528.3678229991