Molecule SMILES: N#CC1CC2OC2CN1
Rotational constants A, B, C (GHz): 3.71441, 1.1888, 1.00443
Dipole moment mu (Debye): 4.4347
Isotropic polarizability alpha (Bohr^3): 71.9
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 1157.0144
Zero-point vibrational energy (Hartree): 0.138608
Internal energy at 0 K (Hartree): -418.000792
Internal energy at 298.15 K (Hartree): -417.993239
Enthalpy at 298.15 K (Hartree): -417.992295
Free energy at 298.15 K (Hartree): -418.03301
Heat capacity at 298.15 K (cal/mol K): 29.001
Atomization energy at 0 K (kcal/mol): -1685.285233575
Atomization energy at 298.15 K (kcal/mol): -1695.6548198001
Atomization enthalpy at 298.15 K (kcal/mol): -1705.137735808
Atomization free energy at 298.15 K (kcal/mol): -1569.002168294