Molecule SMILES: N#CC1C2NC1C21CC1
Rotational constants A, B, C (GHz): 4.9739, 1.08495, 1.00279
Dipole moment mu (Debye): 5.7502
Isotropic polarizability alpha (Bohr^3): 78.81
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 1183.7593
Zero-point vibrational energy (Hartree): 0.137226
Internal energy at 0 K (Hartree): -380.78767
Internal energy at 298.15 K (Hartree): -380.780209
Enthalpy at 298.15 K (Hartree): -380.779265
Free energy at 298.15 K (Hartree): -380.819528
Heat capacity at 298.15 K (cal/mol K): 29.201
Atomization energy at 0 K (kcal/mol): -1688.22511324
Atomization energy at 298.15 K (kcal/mol): -1698.653057802
Atomization enthalpy at 298.15 K (kcal/mol): -1708.13597381
Atomization free energy at 298.15 K (kcal/mol): -1571.972168391