Molecule SMILES: CC1(CN1)C1=NOC=C1
Rotational constants A, B, C (GHz): 3.66218, 1.26645, 1.02745
Dipole moment mu (Debye): 2.0788
Isotropic polarizability alpha (Bohr^3): 74.26
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0065
HOMO-LUMO gap (Hartree): 0.2451
Electronic spatial extent r2 (Bohr^2): 1151.9054
Zero-point vibrational energy (Hartree): 0.136842
Internal energy at 0 K (Hartree): -417.979195
Internal energy at 298.15 K (Hartree): -417.97136
Enthalpy at 298.15 K (Hartree): -417.970416
Free energy at 298.15 K (Hartree): -418.01192
Heat capacity at 298.15 K (cal/mol K): 29.734
Atomization energy at 0 K (kcal/mol): -1671.732921702
Atomization energy at 298.15 K (kcal/mol): -1681.925550389
Atomization enthalpy at 298.15 K (kcal/mol): -1691.408466397
Atomization free energy at 298.15 K (kcal/mol): -1555.768003484