Molecule SMILES: CC1(C)N=C2NC3C2C13
Rotational constants A, B, C (GHz): 3.27005, 1.55816, 1.46957
Dipole moment mu (Debye): 3.4101
Isotropic polarizability alpha (Bohr^3): 81.02
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): -0.0498
HOMO-LUMO gap (Hartree): 0.1713
Electronic spatial extent r2 (Bohr^2): 988.8593
Zero-point vibrational energy (Hartree): 0.15802
Internal energy at 0 K (Hartree): -381.938988
Internal energy at 298.15 K (Hartree): -381.931118
Enthalpy at 298.15 K (Hartree): -381.930174
Free energy at 298.15 K (Hartree): -381.970638
Heat capacity at 298.15 K (cal/mol K): 32.11
Atomization energy at 0 K (kcal/mol): -1782.835900188
Atomization energy at 298.15 K (kcal/mol): -1794.7842990571
Atomization enthalpy at 298.15 K (kcal/mol): -1805.453207075
Atomization free energy at 298.15 K (kcal/mol): -1653.081471695