Molecule SMILES: NC1(C#N)C2CC1OC2
Rotational constants A, B, C (GHz): 2.57226, 1.82734, 1.36539
Dipole moment mu (Debye): 3.7719
Isotropic polarizability alpha (Bohr^3): 71.95
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 963.027
Zero-point vibrational energy (Hartree): 0.138064
Internal energy at 0 K (Hartree): -417.985579
Internal energy at 298.15 K (Hartree): -417.978038
Enthalpy at 298.15 K (Hartree): -417.977093
Free energy at 298.15 K (Hartree): -418.017238
Heat capacity at 298.15 K (cal/mol K): 29.871
Atomization energy at 0 K (kcal/mol): -1675.738939158
Atomization energy at 298.15 K (kcal/mol): -1686.1160554911
Atomization enthalpy at 298.15 K (kcal/mol): -1695.59834399
Atomization free energy at 298.15 K (kcal/mol): -1559.105096346