Molecule SMILES: CN(C)c1cn[nH]c1O
Rotational constants A, B, C (GHz): 2.64762, 1.3304, 1.07575
Dipole moment mu (Debye): 2.2672
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.2114
LUMO energy (Hartree): 0.0394
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 1178.3033
Zero-point vibrational energy (Hartree): 0.148526
Internal energy at 0 K (Hartree): -435.265299
Internal energy at 298.15 K (Hartree): -435.256378
Enthalpy at 298.15 K (Hartree): -435.255434
Free energy at 298.15 K (Hartree): -435.299113
Heat capacity at 298.15 K (cal/mol K): 32.931
Atomization energy at 0 K (kcal/mol): -1702.3189653801
Atomization energy at 298.15 K (kcal/mol): -1712.718044528
Atomization enthalpy at 298.15 K (kcal/mol): -1722.793956541
Atomization free energy at 298.15 K (kcal/mol): -1580.043816658