Molecule SMILES: N#CC1NC11C2CC1C2
Rotational constants A, B, C (GHz): 3.69951, 1.23093, 1.09709
Dipole moment mu (Debye): 5.0509
Isotropic polarizability alpha (Bohr^3): 78.3
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2818
Electronic spatial extent r2 (Bohr^2): 1120.8417
Zero-point vibrational energy (Hartree): 0.137571
Internal energy at 0 K (Hartree): -380.797809
Internal energy at 298.15 K (Hartree): -380.79051
Enthalpy at 298.15 K (Hartree): -380.789566
Free energy at 298.15 K (Hartree): -380.829714
Heat capacity at 298.15 K (cal/mol K): 28.666
Atomization energy at 0 K (kcal/mol): -1694.587426991
Atomization energy at 298.15 K (kcal/mol): -1705.117028011
Atomization enthalpy at 298.15 K (kcal/mol): -1714.599944019
Atomization free energy at 298.15 K (kcal/mol): -1578.363975065