Molecule SMILES: CC1NC1C1NC1(C)C
Rotational constants A, B, C (GHz): 3.14443, 0.93198, 0.85311
Dipole moment mu (Debye): 0.1045
Isotropic polarizability alpha (Bohr^3): 87.73
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3073
Electronic spatial extent r2 (Bohr^2): 1508.3888
Zero-point vibrational energy (Hartree): 0.204666
Internal energy at 0 K (Hartree): -384.430546
Internal energy at 298.15 K (Hartree): -384.420261
Enthalpy at 298.15 K (Hartree): -384.419317
Free energy at 298.15 K (Hartree): -384.466395
Heat capacity at 298.15 K (cal/mol K): 38.348
Atomization energy at 0 K (kcal/mol): -2090.607729382
Atomization energy at 298.15 K (kcal/mol): -2104.594904992
Atomization enthalpy at 298.15 K (kcal/mol): -2117.63579703
Atomization free energy at 298.15 K (kcal/mol): -1936.746287636