Molecule SMILES: CC(C)N=c1[nH]cno1
Rotational constants A, B, C (GHz): 3.67869, 1.0711, 1.01369
Dipole moment mu (Debye): 3.2508
Isotropic polarizability alpha (Bohr^3): 76.2
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1250.5342
Zero-point vibrational energy (Hartree): 0.147169
Internal energy at 0 K (Hartree): -435.257645
Internal energy at 298.15 K (Hartree): -435.248699
Enthalpy at 298.15 K (Hartree): -435.247755
Free energy at 298.15 K (Hartree): -435.291487
Heat capacity at 298.15 K (cal/mol K): 32.891
Atomization energy at 0 K (kcal/mol): -1697.5160114941
Atomization energy at 298.15 K (kcal/mol): -1707.899402917
Atomization enthalpy at 298.15 K (kcal/mol): -1717.97531493
Atomization free energy at 298.15 K (kcal/mol): -1575.258433024