Molecule SMILES: CC1(CC1)c2[nH]ncn2
Rotational constants A, B, C (GHz): 3.61517, 1.30736, 1.04545
Dipole moment mu (Debye): 3.1894
Isotropic polarizability alpha (Bohr^3): 77.71
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2573
Electronic spatial extent r2 (Bohr^2): 1150.8941
Zero-point vibrational energy (Hartree): 0.150077
Internal energy at 0 K (Hartree): -398.152714
Internal energy at 298.15 K (Hartree): -398.144769
Enthalpy at 298.15 K (Hartree): -398.143824
Free energy at 298.15 K (Hartree): -398.185472
Heat capacity at 298.15 K (cal/mol K): 30.307
Atomization energy at 0 K (kcal/mol): -1768.346717378
Atomization energy at 298.15 K (kcal/mol): -1779.3588728191
Atomization enthalpy at 298.15 K (kcal/mol): -1789.434157323
Atomization free energy at 298.15 K (kcal/mol): -1645.6649428241